CN108154004B - Transition layer material selection method based on evaluation of bonding force of transition layer on epitaxial film and substrate - Google Patents
Transition layer material selection method based on evaluation of bonding force of transition layer on epitaxial film and substrate Download PDFInfo
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Abstract
The invention provides a transition layer material selection method based on evaluation of the bonding force of a transition layer on an epitaxial film and a substrate, belongs to the technical field of film growth theories, and particularly relates to a transition layer selection method. Firstly, establishing an interface model for a plurality of selected transition layer materials; then calculating the interface performance when no transition layer exists, and judging whether the transition layer is needed; if a transition layer is needed, respectively calculating the interface performances of the substrate/transition layer and the transition layer/film when different selected materials are used as the transition layer, and comprehensively evaluating and sequencing the bonding force of the transition layer to the substrate and the bonding force of the transition layer to the film according to the net charge amount variation and the chemical bond population number between atoms; and selecting the first 2-3 transition layer materials according to the sorting result. The invention solves the problems of long time consumption and waste of manpower and material resources when determining whether a transition layer is needed and selecting which material to use as the transition layer in the prior art. The invention can be used for preparing films.
Description
Technical Field
The invention belongs to the technical field of thin film growth theory, and particularly relates to a transition layer selection method.
Background
An interface can be formed between the film and the substrate in the preparation process of the film, and the performance of the interface, particularly the bonding force between the film and the substrate, has important influence on the preparation of the film and the performance exertion of the film. If the film is not well bonded to the substrate, not only more severe conditions are required in the preparation process, but also the prepared film is easy to fall off, thereby affecting the effective performance of the film. For an epitaxial thin film, if there is no good bonding with the substrate, deviation of orientation is caused, and even epitaxy is difficult to form, and the prepared thin film is in a polycrystalline form.
The growth of functional oxide films on Si substrates with oxide layers is a common example. Single crystal of functional oxide, in particular MgO, SrTiO3And Yttrium Stabilized Zirconia (YSZ), have received attention from researchers for potential applications in the field of microelectronic device manufacturing. However, single crystal materials are expensive and, given the integration of electronic devices with Si materials, require epitaxial growth of functional oxide materials on Si. However, most of the oxides are difficult to grow directly on the Si substrate, and some of the oxides have a problem of infiltration with the Si substrate composition at higher temperatures. Meanwhile, due to the problems of lattice mismatch, crystal structure difference, inconsistent thermal expansion coefficient and the like, the interfaces between some oxide films and the Si substrate are very fragile, the binding force is low, large residual stress exists, and the high-quality metal oxide film is difficult to obtain by directly preparing on the Si substrate.
In order to solve these problems, a transition layer 2 (as shown in fig. 1) may be deposited between the substrate and the thin film to enhance the bonding force between the thin film 3 and the substrate 1 and improve the growth quality of the thin film. For example, when a functional oxide film is prepared on a Si substrate, a TiN film is often used as a transition layer to improve the interface bonding force between the oxide film and the Si substrate. However, the variety of substrate materials and film materials is various, whether a transition layer is needed or not and what material is needed as the transition layer is difficult to determine for a certain specific substrate material and a specific film material, and the existing method mainly conducts experiments on possible transition layer materials one by one, so that a large amount of manpower and material resources are wasted, and the time is long.
Disclosure of Invention
The invention provides a transition layer material selection method based on the evaluation of the bonding force of a epitaxial film and a substrate by a transition layer, aiming at solving the problems of long time consumption and waste of manpower and material resources when determining whether the transition layer is needed or not and selecting which material to use as the transition layer in the prior art.
The invention relates to a transition layer material selection method based on the evaluation of the bonding force of a transition layer to an epitaxial film and a substrate, which is realized by the following technical scheme:
selecting a plurality of transition layer materials according to the properties of a substrate material and a thin film material;
step two, establishing a required interface model; the specific process comprises the following steps:
21) respectively establishing crystal models of a substrate material, a transition layer material and a thin film material according to the lattice constant and the lattice type of the crystal;
22) respectively establishing surface models of a substrate material, a transition layer material and a thin film material according to crystal face indexes based on a crystal model, adjusting the thickness and direction parameters of the surface, and establishing a super cell according to a lattice constant, so that the difference of the lattice constants of the surfaces of the two materials to be combined into an interface is less than 5%;
23) respectively combining the structured surface models into substrate/film, substrate/transition layer and transition layer/film interface models, and adding the interface models with the thickness not less than
Forming a crystal;
calculating the interface performance when no transition layer exists, namely the interface performance of the substrate/the film, and judging whether the transition layer is needed or not according to the net charge quantity variation quantity and the chemical bond population number between atoms at the interface; if a transition layer is needed, performing the fourth step;
the specific calculation steps of the interfacial properties of the substrate/film comprise:
31) geometric optimization and property calculation of the substrate/film interface: performing geometric optimization and property calculation on a substrate/thin film interface by using a CAStep module in Material Studio Material calculation software, selecting an exchange correlation function and a pseudo potential, and selecting a geometric optimization task to obtain a structure of the substrate/thin film interface; setting the precision, the cut-off energy and the k point value according to the size of the model, selecting the net charge quantity variation and the chemical bond population number between atoms in the property tab, and running calculation;
32) analysis of atomic charge and electron transfer at the interface: selecting population analysis in the analysis of a CAStep module, selecting a calculated case file as a result file, selecting to distribute charges to the structure, marking the charges on each atom of the model after geometric optimization, and comparing the charges of the atoms at the interface with the charges far away from the atoms of the interface to obtain the net charge quantity variation at the substrate/thin film interface;
33) analysis of chemical bond population at interface: selectively distributing chemical bonds to the structure in population analysis to obtain the population number of the chemical bonds among atoms at the interface of the substrate/the film, wherein the positive sign and the negative sign of the population number indicate the interaction type, the positive value represents a covalent bond, the negative value represents an ionic bond, and the absolute value indicates the relative strength of the interaction force;
step four, respectively calculating the interface performance of the substrate/transition layer and the transition layer/film when the materials in the range selected in the step one are used as the transition layer, and comprehensively evaluating the bonding force of the transition layer to the substrate and the transition layer to the film when different materials are used as the transition layer according to the net charge quantity variation and the chemical bond population number between atoms, and selecting the materials effective for improving the bonding force of the substrate/film interface;
step five, evaluating and sequencing the bonding force of the film and the substrate when the material selected in the step four is used as a transition layer; and selecting the first 2-3 transition layer materials according to the sorting result.
The most prominent characteristics and remarkable beneficial effects of the invention are as follows: the method comprises the steps of establishing corresponding substrate/transition layer and transition layer/thin film Material interface models by using Material calculation software such as Material Studio, performing simulation calculation by adopting a first principle based on a density functional theory, evaluating the binding force between a thin film and a substrate from the angles of atomic molecular level, interaction between electrons and chemical bond formation, and selecting a proper transition layer Material according to the calculation simulation result.
The influence of the transition layer on the substrate/film interface bonding force is evaluated by utilizing interface simulation calculation, and a proper evaluation standard is provided.
And the selection range of the transition layer is narrowed according to the effect of the bonding force of the transition layer to the substrate/film interface, the selection of the material of the transition layer is guided, and the time and the cost of manpower and material resources are greatly saved, for example, in the embodiment 1, the embodiment 2 and the embodiment 3, the time is saved by 72 percent on average.
Drawings
FIG. 1 is a schematic structural view of a sample having a transition layer;
FIG. 2 is SiO2(100) The simulation result of the interface structure after the interface geometry optimization of TiN (100);
FIG. 3 shows the results of the interface structure simulation after the TiN (100)/MgO (100) interface geometry is optimized;
FIG. 4 is SiO2(100) the/TiN (100)/MgO (100) sample is etched to SiO2(100) A peak separation result chart of an X-ray photoelectron spectrum Ti1/2p peak at the interface of/TiN (100);
FIG. 5 is SiO2(100) A peak separation result chart of an X-ray photoelectron spectrum Mg1s peak at the TiN (100)/MgO (100) interface after etching the/TiN (100)/MgO (100) sample;
FIG. 6 is SiO2(100) Scanning Electron Microscope (SEM) photograph of the nano-scratched rear surface of the/MgO (100) sample;
wherein: 1. substrate, 2. transition layer, 3. film.
Detailed Description
The first embodiment is as follows: the method for selecting the transition layer material based on the evaluation of the bonding force of the epitaxial film and the substrate by the transition layer provided by the embodiment specifically comprises the following steps:
step one, determining a selection range of a transition layer material which is possibly suitable for a substrate and a film material according to the properties of the substrate material and the film material; in the selection process, a plurality of possible transition layer materials can be selected by combining conventional transition layers, literature data and experimental experience in the field, and 5-8 transition layer materials are usually selected;
step two, establishing a required interface model; the specific process comprises the following steps:
21) respectively establishing crystal models of a substrate material, a transition layer material and a thin film material according to the lattice constant and the lattice type of the crystal;
22) respectively establishing surface models of a substrate material, a transition layer material and a thin film material according to crystal face indexes based on a crystal model, adjusting the thickness and direction parameters of the surface, and establishing a super-cell according to a lattice constant, so that the surfaces of the two materials to be combined into an interface have the lattice constants which are similar as much as possible, wherein the difference of the lattice constants of the surfaces of the two materials to be combined into the interface is limited to be less than 5%;
23) respectively combining the structured surface models into substrate/film, substrate/transition layer and transition layer/film interface models, and adding the interface models with the thickness not less than
Forming a crystal;
calculating the interface performance when no transition layer exists, namely the interface performance of the substrate/the film, and judging whether the transition layer is needed or not according to the net charge quantity variation quantity and the chemical bond population number between atoms at the interface; if the transition layer is not needed, finishing the selection of the transition layer material, and if the transition layer is needed, performing the step four;
the specific calculation steps of the interfacial properties of the substrate/film comprise:
31) geometric optimization and property calculation of the substrate/film interface: performing geometric optimization and property calculation on a substrate/thin film interface by using a CAStep module in Material Studio Material calculation software (the Material Studio is simulation software which is developed for researchers in the field of Material science and can run on a PC (personal computer), and can obtain practical and reliable data through simple and easy-to-learn operations regardless of configuration optimization, property prediction and X-ray diffraction analysis, and complex dynamic simulation and quantum mechanical calculation), selecting proper exchange correlation functions and pseudo potentials, and selecting a 'geometric optimization' task to obtain a structure of the substrate/thin film interface; setting the precision, the cut-off energy and the k-point value (equivalent to a sampling density) according to the size of the model, selecting the net charge quantity variation and the chemical bond population number between atoms in the property tab, and running calculation;
32) analysis of atomic charge and electron transfer at the interface: selecting population analysis in the analysis of a CAStep module, selecting a calculated case file as a result file, selecting to distribute charges to the structure, marking the charges on each atom of the model after geometric optimization, and comparing the charges of the atoms at the interface with the charges far away from the atoms of the interface to obtain the net charge quantity variation at the substrate/thin film interface;
33) analysis of chemical bond population at interface: selecting and distributing chemical bonds to the structure in population analysis, analyzing whether new chemical bonds related to interface elements appear at the interface except the chemical bonds in the structure, and finally obtaining the population number of the chemical bonds among atoms at the interface of the substrate/film, wherein the positive sign of the population number indicates the interaction type, the positive value represents a covalent bond, the negative value represents an ionic bond, and the absolute value indicates the relative strength of the interaction force;
the following analysis of atomic partial wave density at the interface can account for charge variation and chemical bond formation: analysis of atomic wave state density at the interface: respectively selecting atoms at the interface, selecting state density and sub-wave state density in the analysis of a CAStep module, importing the result into function drawing software (Matlab, Mathmatica, Maple, Origin and the like), redrawing a sub-wave state density graph of each atom at the interface, and comparing the sub-wave state density graph with the sub-wave state density graph of atoms far away from the interface to obtain the net charge quantity variation and the chemical bond population number between atoms at the interface.
Step four, respectively calculating the interface performance of the substrate/transition layer and the transition layer/film when the materials in the range selected in the step one are used as the transition layer, and comprehensively evaluating the bonding force of the transition layer to the substrate and the transition layer to the film when different materials are used as the transition layer according to the net charge quantity variation and the chemical bond population number between atoms, and selecting the materials effective for improving the bonding force of the substrate/film interface;
step five, evaluating and sequencing the bonding force of the film and the substrate when the effective material selected in the step four is used as a transition layer; and selecting the first 2-3 transition layer materials according to the sorting result.
The second embodiment is as follows: the first difference between this embodiment and the specific embodiment is that the method for determining whether the transition layer is needed in step three is as follows:
judging whether a transition layer is needed or not according to the interface performance calculation result in the third step when no transition layer exists; if the net charge amount between atoms at the interface changes by less than 10% (indicating that there is almost no electron transfer between atoms at the interface) and the absolute value of the chemical bond population between atoms at the interface is less than 0.10 (indicating that there is almost no interaction between atoms at the interface), a transition layer needs to be introduced to improve the interface bonding force of the thin film and the substrate, otherwise, if the net charge amount between atoms at the interface changes by 10% or more or the absolute value of the chemical bond population between atoms at the interface is 0.10 or more, the transition layer does not need to be introduced.
Other steps and parameters are the same as those in the first embodiment.
The third concrete implementation mode: the difference between the embodiment and the first or second embodiment is that the specific step of comprehensively evaluating any material selected in the range in the first step in the fourth step includes:
for any material i in the range selected in the step one as a transition layer:
41) calculating the interface performance of the substrate/transition layer interface to obtain the net charge amount variation x of the substrate/transition layer interfaceiAnd the absolute value y of the population of chemical bonds between atoms at the substrate/transition layer interfacei；
Computing transitionsThe interface performance of the layer/film interface is obtained to obtain the net charge quantity variable quantity x 'of the transition layer/film interface'iAnd the absolute value y 'of the population of chemical bonds between atoms at the interface of the transition layer/thin film'i；
42) Evaluation of transition layer function: if x is satisfiediNot less than 10% or yiIs more than or equal to 0.10 and simultaneously satisfies x'iNot less than 10% or y'iNot less than 0.10, namely, electron transfer or interaction occurs at the substrate/transition layer and transition layer/film interface, and the material i is selected as the transition layer to effectively improve the bonding force of the substrate/film interface; otherwise, the transition layer is considered not to be capable of effectively improving the bonding force of the substrate/film interface, and the material i is abandoned.
Other steps and parameters are the same as those in the first or second embodiment.
The fourth concrete implementation mode: the third embodiment is different from the third embodiment in that the fifth step specifically includes:
order: z is a radical ofi＝yi+y′iI.e. ziWhen the material i is used as a transition layer, the sum of the absolute value of the chemical bond population between atoms at the interface of the substrate/the transition layer and the absolute value of the chemical bond population between atoms at the interface of the transition layer/the film is calculated, and z is calculated for the material selected in the step fouriValue according to ziSelecting corresponding z from large to small sequencing resultsiAnd 2-3 materials in the front sequence are the optimal transition layer materials.
Other steps and parameters are the same as those in the first, second or third embodiment.
The fifth concrete implementation mode: the fourth difference between this embodiment and the fourth embodiment is that, in step 41), the method for calculating the interfacial properties of the substrate/transition layer interface is the same as the method for specifically calculating the interfacial properties of the substrate/thin film.
Other steps and parameters are the same as those in the first, second, third or fourth embodiments.
The sixth specific implementation mode: the difference between this embodiment and the fifth embodiment is that, in step 42), the method for calculating the interfacial properties of the transition layer/thin film interface is the same as the method for specifically calculating the interfacial properties of the substrate/thin film.
Other steps and parameters are the same as those in the first, second, third, fourth or fifth embodiment.
Examples
The following examples were used to demonstrate the beneficial effects of the present invention:
example 1
The selection method of the transition layer material based on the evaluation of the bonding force of the epitaxial film and the substrate by the transition layer described in this embodiment is performed according to the following steps:
step one, determining a possible selection range of a transition layer material:
for SiO2(100) The (oxidised Si) substrate and the MgO film to be prepared, the more commonly used transition layer is a TiN transition layer, and other materials with reducing properties, such as Ti, TiC, etc., can also be considered according to the principles described in the literature.
Step two, establishing a required interface model;
21)SiO2(100) construction of the/MgO (100) interface model: SiO 22(100) the/MgO (100) interface model was built in the Visualizer Module of the Material Studio. Firstly, SiO is established according to the crystal type, space group and lattice constant2And MgO crystal models. Cutting (100) the surface so that there are 5 SiO layers2(100) (wherein 5 layers of Si atoms and 5 layers of O atoms) and 5 layers of MgO (100) atomic layers, SiO is provided2The peak value was 0, and the MgO peak value was 0.5. Extended surface of, for SiO2Setting U-V-3 and MgO U-V-5, and connecting the two surfaces into SiO by using Build Layer2(100) The interface model of/MgO (100) is added by selecting Build Vacuum Slab
A vacuum layer;
22)SiO2(100) construction of the/TiN (100) interface model: establishing a TiN crystal model similarly to the step 21), wherein the used parameters are the same as the step 21) because the lattice constant of TiN is similar to that of MgO;
23) construction of TiN (100)/MgO (100) interface model: establishing a TiN (100)/MgO (100) interface model in a Visualizer module of the Material studio in a similar step to the step 3.1, wherein because the lattice constants of TiN and MgO are close, a super cell is formed without expanding the surface, and the two surfaces are directly connected;
24) and (3) construction of other interface models: establishing other interface models according to the selected transition layer, and establishing SiO when TiC is selected as the transition layer2(100) Interface model of/TiC (100) and TiC (100)/MgO (100).
Step three, calculating when no transition layer exists (namely substrate/thin film SiO)2(100) /MgO (100)), determining whether a transition layer is required:
31)SiO2(100) geometrical optimization and property calculation of the/MgO (100) interface: utilizing CAStep module in Material studio8.0 platform to establish SiO2(100) Performing geometric optimization and property calculation on a/MgO (100) interface model, selecting generalized gradient approximation GGA-PW91 as an exchange correlation function, adopting super-soft pseudopotential to process electron-ion interaction, selecting a task of geometric optimization, setting the precision to be 'Fine', setting the cut-off energy to be 400eV, and selecting a k point of 5 multiplied by 1. In properties, state density (simultaneously checking and calculating the density of the wave-splitting state PDOS) and population analysis (simultaneously checking and calculating the chemical bond population analysis) are checked, and calculation is carried out;
32)SiO2(100) interface Structure and Properties analysis of the/MgO (100) interface: and selecting a population analysis in the analysis of the CAStep module, distributing charges and chemical bonds to the structure, and finding that the charge quantity of Si and Mg atoms at the interface has small change (Si5.4 percent, Mg4.7 percent and the change rate is less than 10 percent) and no new chemical bond is formed at the interface.
33) Determining whether a transition layer is required: based on the results of steps 31) and 32), SiO is illustrated2(100) the/MgO (100) interface has poor bonding force, and a transition layer needs to be added to improve the bonding force.
Step four, calculating SiO of the substrate/transition layer2(100) The interface performance of/TiN (100) and transition layer/thin film TiN (100)/MgO (100) comprehensively evaluates the bonding force of the transition layer to the substrate and the transition layer to the thin film:
41) calculation of SiO2(100) /TiN (100) interfaceThe interface properties of (a):
411) geometric optimization: same as step 31);
interface structure: after the geometric optimization is finished, SiO is obtained2(100) The structure of the interface of/TiN (100) (as shown in FIG. 2), wherein the distances between Ti-Si and N-Si atoms (the plane formed by Ti, N and Si atoms) are
The lattice constant is slightly increased in the directions of a and b and is reduced in the direction of c axis;
412) analysis of atomic charge and electron transfer at the interface: the same procedure as in step 32), the charge of the atoms at the interface was compared with the charge of the atoms remote from the interface, and the results are listed in table 1. The results showed that the charge amount of Ti, Si atoms at the interface was greatly decreased, and the charge amount of N atoms was slightly decreased (slightly increased in absolute value);
TABLE 1SiO2(100) Atomic charge quantity and variation of interface of TiN (100)
| Element(s) | Amount of atomic charge at interface | Amount of far-interface atomic charge | Direction of electron transfer |
| Ti | 0.34 | 1.21 | Great amplitude ↓ |
| N | -0.68 | -0.65 | Small amplitude ↓ (absolute value ↓) |
| Si | 1.06 | 2.40 | Great amplitude ↓ |
413) And (3) analyzing the population number of the chemical bond at the interface: chemical bonds are distributed to the structure, except the chemical bonds in the structure, Si-Ti chemical bonds appear at the interface, the population number is 0.43, the strong covalent bond property is presented, and the bond length is
414) Atomic wave splitting state density analysis at the interface: respectively selecting Ti, N and Si atoms at the interface, selecting state density and sub-wave state density in the analysis of a CAStep module, importing the result into Origin to be redrawn into a sub-wave state density graph of each atom at the interface, and comparing the sub-wave state density graph with the sub-wave state density graph of atoms far away from the interface, wherein the peak of the d orbital state density of the Ti atoms at the interface, which appears around 3.660eV, is influenced by the p orbital electron state density of the Si atoms; the peak that the density of Si atom p orbital state appears at the interface is about 1.211eV, and the intensity enhancement of other nearby peaks are caused by the resonance with Ti atom d orbital electron, and in addition, several positions are influenced by N atom s and p orbital electron, but are weak;
42) interfacial properties of TiN (100)/MgO (100) interface:
421) geometric optimization: the specific operation method is the same as the step 31);
interface structure: after the geometric optimization is completed, a structure of TiN (100)/MgO (100) interface is obtained (shown in figure 3), wherein the atomic distances of N-Mg and Ti-O are respectivelyThe lattice constants are slightly reduced in the directions of a and b, and are reduced in the direction of c axis;
422) analysis of atomic charge and electron transfer at the interface: the specific procedure is similar to 32), comparing the charge of the atoms at the interface with the charge of the atoms far from the interface, and the results are listed in table 2. From the absolute value of the charge, the absolute value of the charge of the N, Mg atoms at the interface rises, indicating that a charge transfer between the two atoms has occurred;
TABLE 2TiN (100)/MgO (100) interface atomic charge and variation
| Element(s) | Amount of atomic charge at interface | Amount of far-interface atomic charge | Direction of electron transfer |
| O | -1.12 | -1.23 | ↓ (Absolute value ↓) |
| Mg | 1.54 | 1.21 | ↑ |
| N | -0.83 | -0.74 | ↓ (Absolute value ↓) |
| Ti | 0.43 | 0.80 | ↓ |
423) And (3) analyzing the population number of the chemical bond at the interface: the specific steps are similar to those of the step 32), except that chemical bonds inside the structure are removed, N-Mg chemical bonds are formed at the interface, the population number is-0.95, the material has stronger ionic bond property, and the bond length is
Simultaneously, an O-Ti bond with weak covalent bond property is generated, the population number is 0.08, and the bond length is
424) Atomic wave splitting state density analysis at the interface: the specific steps are similar to 414), and after the comparison with the sub-wave state density of atoms far away from the interface, the peak that the density of the Mg atom p orbital state at the interface appears at about-15.422 eV is influenced by the density of the N atom s orbital electron state; the intensity enhancement of the peak of the density of the p orbital state of the N atom at the interface at-4.929 eV is the result of resonance with the p orbital electron of the Mg atom;
42) and (4) functional evaluation of the TiN transition layer: according to the simulation calculation result, the TiN transition layer can obviously improve the bonding force of the MgO (100) film on the Si (100) substrate. The TiN transition layer plays a role in starting and stopping in the whole structure, and on one hand, the TiN transition layer is connected with SiO on the surface of the oxidized silicon substrate2Between the oxide layers, a combination mainly taking a combination form similar to a Ti-Si covalent bond and an auxiliary combination taking an N-Si combination form similar to an ionic bond is formed (the population number of chemical bonds among atoms at the interface is 0.43 and is more than 0.10); on the other hand, an N-Mg similar ionic bond combination form is formed between the metal oxide film MgO (the net charge amount is changed by Mg21.4%, N10.8% and is more than 10%, and the interatomic chemical bond population absolute value at the interface is 0.95 and is more than 0.10), so that the binding force of the whole structure is improved.
Step five, selecting a proper transition layer:
performing property simulation and evaluation on the Ti and TiC transition layer according to the fourth step, and finally selecting the TiN transition layer as SiO2A transition layer material between the substrate and the MgO film.
Step six, preparing actual SiO2(100) MgO (100) and SiO2(100) the/TiN (100)/MgO (100) samples, and for testing their properties:
61) preparation of epitaxial samples:
611) oxidized Si (100) Substrate (SiO)2(100) Surface treatment of): the Si (100) substrate was cut into wafers of 12mm by 7mm in size with a glass cutter, and ultrasonically cleaned in acetone, absolute ethyl alcohol, deionized water for 5min each.
Immersing the substrate in a volume ratio H2O2In a solution with the ratio of deionized water to deionized water being 1:20, carrying out water bath heat preservation at 65 ℃, and carrying out pre-oxidation for 10 min; immersion volume ratio NH4OH:H2O2Heating in a SC-1 solution with the ratio of deionized water to 1:1:10 in a water bath to 65 ℃, and carrying out heat preservation treatment for 10 min; and after the mixture is washed clean by deionized water, the mixture is immersed into an SC-2 solution with the volume ratio of HCl to H2O2 to deionized water being 1:1:6, heated to 65 ℃, kept warm for 10min and washed by the deionized water. Immersing in DHF solution with the volume ratio of HF to deionized water of 1:5, standing at room temperature for 15min to remove the oxide layer on the surface of the substrate, performing ultrasonic treatment on the substrate for 5min by using absolute ethyl alcohol, and storing the treated substrate in the absolute ethyl alcohol;
612) oxidized Si (100) Substrate (SiO)2(100) Growth of upper TiN (100) transition layer: the TiN (100) transition layer is deposited in a pulse laser deposition system (PLD), the deposition system can simultaneously install 6 targets to realize revolution switching of the targets, and a shielding case shields the targets which are not used for deposition to avoid the pollution of the film. High-purity TiN targets (99.95%) are selected as raw materials to grow TiN epitaxial films, and MgO targets are also pre-installed on the target assemblies. The whole deposition process is carried out under vacuum condition, the substrate temperature is set to 550 ℃, and the laser intensity is set to 3J/cm2The laser frequency is 10Hz, the target base distance is 4.5cm, and the deposition time is 30 min;
613) growth of MgO (100) epitaxial layer: switching the TiN target material intoHigh purity MgO target (99.95%) was used to prepare MgO (100) thin film. Maintaining the vacuum condition of the growth chamber, the substrate temperature is 700 deg.C, and the laser intensity is 5J/cm2The laser frequency is 10Hz, the target base distance is 4cm, and the deposition time is 90 min;
614)SiO2(100) preparation of the MgO (100) sample: the Si (100) substrate was processed in the same manner as in step 611), and an MgO (100) thin film was prepared on the substrate as a test control sample using the same method as in step 613).
62)SiO2(100) MgO (100) and SiO2(100) X-ray photoelectron Spectroscopy (XPS) testing of/TiN (100)/MgO (100) samples: to SiO2(100) the/TiN (100)/MgO (100) sample is etched on SiO2(100) The X-ray photoelectron spectroscopy test was carried out at the interface of/TiN (100) and TiN (100)/MgO (100), respectively. SiO for the sample2(100) The peak separation result of the Ti1/2p peak at the interface of/TiN (100) shows that the Ti1/2p peak is formed at the interface with TiSi2The energy-close chemical bonding effect similar to Si-Ti bond (as shown in FIG. 4) is observed by the peak separation of N1s3N4The close energy chemical bonds like Si-N bonds act, but this is not the main mode of action. The peak separation result of Mg1s at the TiN (100)/MgO (100) interface indicates that Mg is formed at the interface3N2Close energy chemical bonding like Mg-N bonds (as shown in fig. 5). SiO 22(100) The atoms at the interface of the/MgO (100) sample do not have similar chemical bonding effect;
63)SiO2(100) MgO (100) and SiO2(100) Nano scratch test of/TiN (100)/MgO (100) samples:
631)SiO2(100) nano scratch test of/TiN (100)/MgO (100) samples: the scratch depth is increased from 10nm to 30nm, and no film falling or peeling phenomenon is observed under a scanning electron microscope, which indicates that the film is well combined with the substrate;
632)SiO2(100) nano scratch test of/MgO (100) sample: when the scratch-in depth is less than 15nm, no peeling of the thin film is observed under the scanning electron microscope, and when the scratch-in depth reaches 15nm, the peeling phenomenon of the thin film can be observed under the scanning electron microscope (as shown in FIG. 6)Shown), indicating that the film is poorly bonded to the substrate.
Example 2
Epitaxial YSZ (yttrium stabilized zirconia) film and oxidized Si Substrate (SiO) based on transition layer2(100) Example of transition layer selection for cohesion impact evaluation, same or similar to the other steps of example 1, only step six is replaced with the following step: preparing YSZ film on Si (100)/TiN (100) by Pulse Laser Deposition (PLD). Using ZrO2And Y2O3Ceramic powder pre-firing target materials at different mass ratios (ZrO)2And Y2O3The mass ratio of the ceramic powder is respectively 100:8, 100:11 and 100:15), and the ceramic powder is sintered, pressed and hot pressed at 1500 ℃ to finally form the round target material with the diameter of 25 mm. During deposition, O is introduced2As background gas, the pressure is 0.01Pa, the substrate temperature is 700-750 deg.C, and the laser energy is 5J/cm2The laser frequency is 10Hz, the target base distance is 4cm, and the deposition time is about 50 min. In this structure, the TiN (100) is still the most suitable transition layer material through simulation of steps one to five, and the bonding force with the YSZ (100) film is the similar chemical bonding effect of N — Zr (metal element in N-metal oxide).
Example 3
Epitaxial SrTiO based on transition layer3Thin film and oxidized Si Substrate (SiO)2(100) Example of transition layer selection for cohesion impact evaluation, same or similar to the other steps of example 1, only step six is replaced with the following step: using SrO and TiO2Two high-purity target materials are put into a growth chamber of a pulsed laser deposition system (PLD) together with a TiN target material to deposit SrTiO3When in film forming, the substrate is covered every 2min, and then SrO and TiO are sequentially selected through the target material revolution rod2Target material, layer by layer deposition, forming SrTiO by means of reaction thereof3A film. The deposition conditions are that the substrate temperature is 800-850 ℃, and the laser energy is 5J/cm2The laser frequency is 10Hz, the target base distance is 4cm, and the deposition time is about 50 min. In this structure, TiN (100) is still the most suitable transition layer material to SrTiO by simulation of steps one-five3(100) The bonding force between the films is N-Sr and N-Ti (N)Metal elements in metal oxides).
The present invention is capable of other embodiments and its several details are capable of modifications in various obvious respects, all without departing from the spirit and scope of the present invention.
Claims (4)
1. The method for selecting the transition layer material based on the evaluation of the bonding force of the transition layer to the epitaxial film and the substrate specifically comprises the following steps:
selecting a plurality of transition layer materials according to the properties of a substrate material and a thin film material;
step two, establishing a required interface model; the specific process comprises the following steps:
21) respectively establishing crystal models of a substrate material, a transition layer material and a thin film material according to the lattice constant and the lattice type of the crystal;
22) respectively establishing surface models of a substrate material, a transition layer material and a thin film material according to crystal face indexes based on a crystal model, adjusting the thickness and direction parameters of the surface, and establishing a super cell according to a lattice constant, so that the difference of the lattice constants of the surfaces of the two materials to be combined into an interface is less than 5%;
23) respectively combining the structured surface models into substrate/film, substrate/transition layer and transition layer/film interface models, and adding the interface models with the thickness not less than
Forming a crystal;
calculating the interface performance when no transition layer exists, namely the interface performance of the substrate/the film, and judging whether the transition layer is needed or not according to the net charge quantity variation quantity and the chemical bond population number between atoms at the interface; if a transition layer is needed, performing the fourth step;
the specific calculation steps of the interfacial properties of the substrate/film comprise:
31) geometric optimization and property calculation of the substrate/film interface: performing geometric optimization and property calculation on a substrate/thin film interface by using a CAStep module in Material Studio Material calculation software, selecting an exchange correlation function and a pseudo potential, and selecting a geometric optimization task to obtain a structure of the substrate/thin film interface; setting the precision, the cut-off energy and the k point value according to the size of the model, selecting the net charge quantity variation and the chemical bond population number between atoms in the property tab, and running calculation;
32) analysis of atomic charge and electron transfer at the interface: selecting population analysis in the analysis of a CAStep module, selecting a calculated case file as a result file, selecting to distribute charges to the structure, marking the charges on each atom of the model after geometric optimization, and comparing the charges of the atoms at the interface with the charges far away from the atoms of the interface to obtain the net charge quantity variation at the substrate/thin film interface;
33) analysis of chemical bond population at interface: selectively distributing chemical bonds to the structure in population analysis to obtain the population number of the chemical bonds among atoms at the interface of the substrate/the film, wherein the positive sign and the negative sign of the population number indicate the interaction type, the positive value represents a covalent bond, the negative value represents an ionic bond, and the absolute value indicates the relative strength of the interaction force;
step four, respectively calculating the interface performance of the substrate/transition layer and the transition layer/film when the materials in the range selected in the step one are used as the transition layer, and comprehensively evaluating the bonding force of the transition layer to the substrate and the transition layer to the film when different materials are used as the transition layer according to the net charge quantity variation and the chemical bond population number between atoms, and selecting the materials effective for improving the bonding force of the substrate/film interface;
step five, evaluating and sequencing the bonding force of the film and the substrate when the material selected in the step four is used as a transition layer; selecting the first 2-3 transition layer materials according to the sorting result;
the method for judging whether the transition layer is needed in the third step is characterized in that the method for judging whether the transition layer is needed in the third step comprises the following steps:
judging whether a transition layer is needed or not according to the interface performance calculation result in the third step when no transition layer exists; if the net charge quantity change between atoms at the interface is less than 10% and the absolute value of the chemical bond population number between atoms at the interface is less than 0.10, a transition layer is required to be introduced to improve the interface bonding force between the film and the substrate, otherwise, the transition layer is not required to be introduced;
the specific steps of comprehensively evaluating any material selected in the range in the step one in the step four comprise:
for any material i in the range selected in the step one as a transition layer:
41) calculating the interface performance of the substrate/transition layer interface to obtain the net charge amount variation x of the substrate/transition layer interfaceiAnd the absolute value y of the population of chemical bonds between atoms at the substrate/transition layer interfacei；
Calculating the interface performance of the transition layer/film interface to obtain the net charge quantity variable quantity x 'of the transition layer/film interface'iAnd the absolute value y 'of the population of chemical bonds between atoms at the interface of the transition layer/thin film'i；
42) Evaluation of transition layer function: if x is satisfiediNot less than 10% or yiIs more than or equal to 0.10 and simultaneously satisfies x'iNot less than 10% or y'iAnd (4) selecting the material i if the material i is more than or equal to 0.10, otherwise, discarding the material i.
2. The method for selecting the material of the transition layer based on the evaluation of the bonding force of the transition layer on the epitaxial film and the substrate as claimed in claim 1, wherein the step five is specifically as follows:
order: z is a radical ofi＝yi+y′iSeparately calculating z for the materials valid in step fouriValue according to ziSelecting corresponding z from large to small sequencing resultsiAnd 2-3 materials in the front sequence are the optimal transition layer materials.
3. The method for selecting a transition layer material based on the evaluation of the bonding force of the transition layer on the epitaxial thin film and the substrate as claimed in claim 2, wherein in step 41), the calculation method of the interface property of the substrate/transition layer interface is the same as the specific calculation method of the interface property of the substrate/thin film.
4. The method for selecting a material of a transition layer based on the evaluation of the bonding force of the transition layer on the epitaxial film and the substrate as claimed in claim 3, wherein in the step 42), the calculation method of the interface property of the transition layer/film interface is the same as the specific calculation method of the interface property of the substrate/film.
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