CN111864070A - Two-dimensional material heterojunction and performance analysis method and application thereof - Google Patents
Two-dimensional material heterojunction and performance analysis method and application thereof Download PDFInfo
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Abstract
The invention provides a two-dimensional material heterojunction and a performance analysis method thereof, and application of the heterojunction in semiconductor and photoelectric energy conversion. The two-dimensional material heterojunction includes: a first two-dimensional material comprising a Janus two-dimensional material; and a second two-dimensional material comprising silylene; the first two-dimensional material and the second two-dimensional material are longitudinally stacked. The heterojunction provided by the invention not only can utilize the excellent performances of different materials, but also can overcome the defect of a single two-dimensional material, and the band gap of the silylene is opened through the interaction of the Janus two-dimensional material and the silylene, so that the energy spectrum distribution of the two-dimensional material is obviously changed relative to the respective independent properties of two components forming the two-dimensional material. The method for analyzing the performance of the heterojunction carries out electron energy loss spectrum analysis based on the time-density functional theory and random phase approximation, has simple steps and easy operation, and provides a quick analysis path and powerful support for heterojunction design based on band gap opening.
Description
Technical Field
The invention relates to a simulation analysis method for two-dimensional materials and material performances, in particular to a heterojunction formed by two-dimensional materials, a performance analysis method and application thereof.
Background
As device sizes have become smaller in the IC industry, conventional silicon-based semiconductors have gradually approached the physical limits of the materials themselves. Silicon-based microelectronics technologies are increasingly challenged by short channel effects, quantum tunneling effects, power consumption, and other factors, and it is necessary to find next-generation semiconductor materials that can replace silicon.
With the discovery of graphene in 2004, a surge of two-dimensional materials began to be studied. The graphene, the silicon alkene and other materials have excellent physical properties such as ultrahigh carrier mobility, monatomic layer thickness and ultrahigh mechanical strength and flexibility, and have good potential application value in the future semiconductor field. However, since graphene and silicon alkene have no band gap, the graphene and silicon alkene cannot be directly applied to semiconductor electronic devices, and the problem of opening the band gap of graphene and silicon alkene needs to be solved.
The current commonly used method for opening the band gap includes using a series of external conditions such as doping, strain, electric field, heterojunction construction and the like to open the band gap values of graphene and silicon alkene, however, the related art has not achieved satisfactory results so far, and it is difficult to maintain the linear electronic dispersion and the ultra-high mobility of graphene, silicon alkene and the like while opening the band gap.
The structure of the silicon alkene is similar to that of graphene and is different from that of graphene as a two-dimensional material. The silylene not only has unique electronic properties, but also can design and modify the electronic structure thereof by methods of atomic layer surfaces such as adsorption, doping and the like. The preparation of silylene and the study of the electronic structure of silylene have become an important point of current research, and the opening of the energy band gap of silylene is also an important point of the study of the electronic properties of silylene. However, the prior art has not found a satisfactory solution to the problem of opening the silylene bandgap.
Disclosure of Invention
To address at least one of the problems of the prior art to some extent, an embodiment according to a first aspect of the present invention provides a two-dimensional material heterojunction comprising: a first two-dimensional material comprising a Janus two-dimensional material; and a second two-dimensional material comprising silylene, the first two-dimensional material and the second two-dimensional material being longitudinally stacked.
Optionally, the Janus two-dimensional material comprises a three-layer structure, and the elements of the upper layer and the lower layer are different atoms respectively.
Optionally, the Janus two-dimensional material has an intrinsic electric field perpendicular to a boundary interface of the first two-dimensional material and the second two-dimensional material, and the intrinsic electric field modulates a silylene energy band structure.
Optionally, the Janus two-dimensional material is a third main group sulfur-containing compound.
Optionally, the Janus two-dimensional material is Ga2SSe。
Optionally, the two-dimensional material heterojunction has a spatial structure in which the Ga is2The S face of SSe faces towards the silylene, or the Ga2The Se face of SSe faces towards the silylene.
The heterojunction provided by the invention not only can utilize the excellent performances of different materials, but also can overcome the defect of a single two-dimensional material, and brand new and excellent physical properties are generated through the interface coupling of the two-dimensional materials. Through the interaction of the Janus two-dimensional material and the silylene, the band gap of the silylene is opened, so that the energy spectrum distribution of the two-dimensional material is obviously changed relative to the respective independent properties of two components forming the two-dimensional material.
According to an embodiment of the second aspect of the present invention, there is provided a use of the two-dimensional material heterojunction of the first aspect in semiconductor materials, and/or in photovoltaic energy conversion.
Based on the characteristics of the two-dimensional material heterojunction in the two aspects of mechanical physical characteristics and energy band structure, the silylene/Janus material two-dimensional heterojunction with the specific band gap is used for semiconductor materials, can provide a solution idea for breaking through the bottleneck of the short channel effect of the conventional silicon-based semiconductor, has good mechanical strength, and becomes a choice of the next-generation semiconductor material. In addition, the two-dimensional heterojunction of the silylene/Janus material can also be used for photoelectric energy conversion. The adjustable silicon-alkene band gap is selected through the heterojunction material, and a two-dimensional material heterojunction with a specific band gap can be designed according to the requirements of photoelectric conversion, such as the matching requirements of the frequency spectrum of a light source and the band gap of the material, so that higher photoelectric conversion efficiency is realized. Meanwhile, compared with monocrystalline silicon or polycrystalline silicon battery materials used on the current photovoltaic panel, the two-dimensional material heterojunction has better mechanical strength, and can be used for photovoltaic battery materials with better flexibility and thinner.
In some embodiments, the two-dimensional material heterojunction described in the first aspect of the invention is used in a far infrared sensor. Due to the detection of far infrared band, the photoelectric conversion device is required to have a smaller band gap, but the band gap cannot be eliminated, and the art has not found a suitable material in the specific band gap range. The heterojunction provided by the invention can open the band gap of the silicon alkene, and can control the opening amplitude to meet the requirement of far infrared band detection. The far infrared sensor prepared by the heterojunction has good light sensitivity, and can even carry out tailored band gap design on the two-dimensional material heterojunction according to the analysis method provided by the fourth aspect of the invention and the wavelength of target light sensitivity.
Meanwhile, in order to perform performance analysis on the heterojunction proposed by the first aspect of the present invention, an embodiment of the third aspect of the present invention provides a method for performing analytical calculation on the performance of a two-dimensional material heterojunction, which includes:
constructing the two-dimensional material heterojunction by adopting first simulation software, wherein the spatial structure of the heterojunction has multiple stacking modes;
adopting second simulation software to optimize the structure of the heterojunction, and selecting a structure with the lowest energy from different structures of multiple stacking modes of the heterojunction as a stable structure of the heterojunction;
according to the stable structure of the heterojunction, calculating the electron energy loss spectrum of the heterojunction based on the time-density functional theory, and specifically comprises the following steps: self-consistent calculation is carried out by adopting third simulation software, the test of truncation energy is carried out, and then parameters are adjusted to carry out non-self-consistent calculation; calculating an electron energy loss spectrum of the two-dimensional material heterojunction;
and analyzing the performance of the heterojunction according to the electron energy loss spectrum.
Optionally, the first simulation software is at least one of Material Studio, VESTA and CrystalMaker; the second simulation software is at least one of quat-ESPRESSO and VASP; the third simulation software is quality-ESPRESSO.
Optionally, in the step of performing structure optimization on the heterojunction, the truncation energy is selected to be 400-600eV, the K point is 11 × 1, the electron convergence accuracy is selected to be 1E-5 order of magnitude, and the ion convergence accuracy is selected to be 1E-2 order of magnitude; and in the step of calculating the electron energy loss spectrum of the heterojunction according to the stable structure of the heterojunction, the truncation energy is selected to be more than 70Ry, the self consistent K point is 6X 1, and the non-self consistent K point is 32X 1.
The method for analyzing and calculating the performance of the two-dimensional material heterojunction carries out electron energy loss spectrum analysis based on the time-density functional theory and random phase approximation, has simple steps and easy operation, can quickly and accurately analyze the performance of the two-dimensional material heterojunction, is particularly suitable for observing the energy band distribution change of the heterojunction relative to the single material forming the heterojunction, and can provide a quick analysis path and powerful support for the heterojunction design based on the purpose of opening the band gap. The method has the characteristics of less time consumption and simple calculation, can be used for researching the electron energy loss of other materials, and can provide necessary basis for researching the surface performance of the material. Has obvious advantages and wide application prospect in the aspects of researching the space environment of electrons in materials and various physical and chemical properties.
Drawings
FIG. 1 is Si/Ga2Schematic diagrams of different stacking modes of SSe heterojunction;
FIG. 2 is Si/Ga2A comparison graph of SSe heterojunction and single-component electron energy loss spectra;
FIGS. 3A and 3B are Si/Ga2An electronic energy loss spectrum comparison map of the SSe heterojunction with or without a local field;
FIGS. 4A, 4B, 4C, 4D are Si/Ga, respectively2SSe heterojunctions and their single component momentum-dependent electron energy loss spectra.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is described in further detail below with reference to specific embodiments. It should be understood that the detailed description and specific examples, while indicating the invention, are intended for purposes of illustration only and are not intended to limit the scope of the invention.
Because a single two-dimensional material often cannot meet the requirements of multifunctional devices in practical application, the idea of assembling different two-dimensional materials into a heterostructure comes from the beginning. Two-dimensional material heterojunctions provide an excellent platform for exploring physical properties not found in a single two-dimensional material. At present, the academia has some preliminary researches on the construction and performance of two-dimensional material heterojunctions, but a design method and a performance analysis method for forming a system are not provided. However, the achievement achieved at present is not ideal in the aspect of constructing a two-dimensional material heterojunction to open the band gaps of graphene and silicon.
The idea of the invention is that the construction of the two-dimensional material heterojunction not only needs to utilize the excellent performances of different materials, but also overcomes the defect of a single two-dimensional material, and brand new and excellent physical properties are generated through the interface coupling of the two-dimensional materials. One of the main purposes of the invention is to construct a heterojunction formed by the silylene and other two-dimensional materials so as to solve the problem of opening the silylene band gap.
To this end, the invention provides a two-dimensional material heterojunction comprising: a first two-dimensional material comprising a Janus two-dimensional material; and a second two-dimensional material comprising silylene; the first two-dimensional material and the second two-dimensional material are longitudinally stacked.
The structure of the silylene is different from the planar honeycomb lattice of graphene, and the silylene is sp of Si atoms3Hybridized with a low-wrinkle honeycomb structure. Pure silicon graphene is band gap free as graphene, but the curved structure of silicon graphene makes it more flexible than graphene and therefore easier to match the lattice of the substrate. Therefore, the invention jumps out of the nest mortar for preparing the heterojunction by using the graphene in the related technology, and the silicon graphene instead of the graphene is selected as one of the raw materials of the heterojunction. Sp through Si atom3The hybrid orbitals interact with the polarity of the Janus two-dimensional material to achieve the purpose of opening the silicon-alkene band gap.
Janus is used to describe materials, beginning in 1992, the use of de Gennes by the nobel prize winner in the awards lecture, which is used to describe particles with two sides having different compositions or properties, the Janus particles resembling amphiphilic molecules, the surface having two different (e.g., hydrophilic/hydrophobic) or even opposite (polar/non-polar, positive/negative, etc.) properties. Due to its unique properties, Janus materials have gained wide attention in the recent 20 years from both academia and industry, and, while much research has been conducted, Janus materials have become a common nomenclature for such materials in both academia and industry.
In the present invention, the Janus two-dimensional material refers to a two-dimensional material composed of a Janus material. The band gap of the silylene can be adjusted through the polar action of the Janus two-dimensional material.
In some embodiments, the Janus two-dimensional material can be designed into a three-layer structure, in which the upper and lower elements are different atoms, respectively, and due to the asymmetry of the upper and lower atoms, the two-dimensional material has a built-in electric field, and the structure is similar to a "sandwich" structure. Few heterojunctions in current material designs can open the bandgap of the silylene without the application of external influences. The invention adjusts the performance of the silylene by using Janus two-dimensional material with polarization characteristics as the polarization substrate of the silylene. The band gap of the silicon alkene can be opened only through the structure of the heterojunction under the premise of not applying external influence.
The two-dimensional material heterojunction of the present invention can be prepared by using the existing two-dimensional material heterojunction preparation method, for example, by using an artificial site-specific transfer method, and details of the related technology related to the artificial site-specific transfer method can be obtained by referring to the related technology by those skilled in the art, and are not described herein again.
Preferably, a Janus two-dimensional material with an intrinsic electric field perpendicular to the plane of the two-dimensional material can be selected to achieve a better modulation of the band structure of the silylene. When the Janus monolayer has an intrinsic electric field perpendicular to the plane of the two-dimensional material, the Janus monolayer acts as a gate voltage and can modulate the energy band structure of the silicon alkene. According to the intensity of the intrinsic electric field and the interaction intensity of the Janus two-dimensional material and the silylene, when the unused Janus two-dimensional material is used as a component of the heterojunction, modulation of different intensities of the opening of the silylene band gap can be achieved.
In the selection of actual two-dimensional Janus materials, due to the fact that the Janus materials are various in types, how to select the materials which are better in effect under certain specific requirements needs a design and analysis verification method combining theory and simulation. At present, in the related art, no mature theory or practice exists in theoretical analysis of heterojunction or simulation and analysis of performance.
On the basis of two aspects of theoretical innovation and experimental innovation, the invention provides a two-dimensional heterojunction adopting a third main group sulfur-containing compound as a Janus two-dimensional material. The third main group sulfur-containing compound may be a compound of a third main group element and sulfur, such as GaS, or a compound of a third main group element and sulfur together with other elements, such as Ga2SSe, and the like.
For the Janus two-dimensional material of third main group sulfide, the main component of the valence band is the p orbital of the sulfur element on the outer layer, and the silicon atom has sp3Hybrid orbitals, so that orbital overlap between the two layers of the heterojunction occurs easily, resulting in strong interactions.
Optionally, the spatial structure of the two-dimensional material is that of the Ga2The S face of SSe faces towards the silylene, or the Ga2The Se face of SSe faces towards the silylene. Thereby obtaining a relatively stable heterojunction structure.
The heterojunction provided by the invention not only can utilize the excellent performances of different materials, but also can overcome the defect of a single two-dimensional material, and brand new and excellent physical properties are generated through the interface coupling of the two-dimensional materials. Through the interaction of the Janus two-dimensional material and the silylene, the band gap of the silylene is opened, so that the energy spectrum distribution of the two-dimensional material is obviously changed relative to the respective independent properties of two components forming the two-dimensional material. Specific energy band structures of the two-dimensional material heterojunction of the present invention will be exemplified below in connection with an analysis method.
Based on various physical and chemical properties of the silylene/Janus two-dimensional material heterojunction, the embodiment of the second aspect of the invention provides the application of the two-dimensional material heterojunction in semiconductor materials and/or in photoelectric energy conversion.
In semiconductor applications, two-dimensional materials have unique advantages over bulk materials, with the structure of atomic-scale thickness having a good immune effect on short channel effects. Thus, those skilled in the art have wanted to use two-dimensional materials such as graphene or graphene for the fabrication of semiconductor devices, but the zero band gap problem of graphene and silicon-alkene has made this attempt almost always with little success. The silylene/Janus material two-dimensional heterojunction with the specific band gap provided by the invention is used for semiconductor materials, can provide a solution thought for breaking through the bottleneck of the short channel effect of the conventional silicon-based semiconductor, has good mechanical strength, and becomes a choice of the next-generation semiconductor material.
In addition, the two-dimensional heterojunction of the silylene-Janus material can also be used for photoelectric energy conversion. The adjustable silicon-alkene band gap is selected through the heterojunction material, a two-dimensional heterojunction with a specific band gap can be designed according to the requirements of photoelectric conversion, for example, the matching requirements of the frequency spectrum of a light source and the band gap of the material, and therefore higher photoelectric conversion efficiency is achieved. Meanwhile, compared with monocrystalline silicon or polycrystalline silicon battery materials used on the current photovoltaic panel, the two-dimensional material heterojunction has better mechanical strength, and can be used for photovoltaic battery materials with better flexibility and thinner.
In particular, the two-dimensional material heterojunction according to the first aspect of the present invention can be used for a far-infrared sensor. Due to the detection of far infrared band, the photoelectric conversion device is required to have a smaller band gap, but the band gap cannot be eliminated, and the suitable material in the band gap range has not been found in the field. The heterojunction provided by the invention can open the band gap of the silicon alkene, and can control the opening amplitude to meet the requirement of far infrared band detection. The far infrared sensor prepared by the heterojunction has good light sensitivity, and can even carry out tailored band gap design on the two-dimensional material heterojunction according to the analysis method provided by the third aspect of the invention and the wavelength of target light sensitivity.
Further optimization and performance verification of two-dimensional Janus materials forming the two-dimensional heterojunction need to be supported in an experimental or simulation mode under the current technological background. The existing theoretical basis, namely a valence bond theory, a molecular orbital theory, van der waals force analysis and other theoretical methods are far insufficient to guide the design of opening the band gap aiming at the target, and the expected purpose can not be achieved by directly finding out which atoms are combined into molecules with which structures in which number and number are directly found from theory. Therefore, a person skilled in the art needs to use creative thinking to find better Janus two-dimensional material selection and perform performance analysis on the formed two-dimensional material heterojunction to verify whether the energy band characteristics of the heterojunction meet the requirements or not. Therefore, a simple, fast, accurate and efficient performance analysis method is very important for designing and verifying the two-dimensional material heterojunction.
Therefore, the embodiment of the third aspect of the invention provides a method for calculating the electron energy loss spectrum of the two-dimensional material heterojunction based on the time-containing density functional theory, thereby analyzing and calculating the performance of the two-dimensional material heterojunction.
Electron Energy Loss Spectroscopy (EELS) is an important characterization means for research areas such as physics and material science. In the electron energy loss spectrum, after an electron beam with known kinetic energy is incident on a material to be measured, part of electrons and atoms are subjected to interaction to generate inelastic scattering, part of energy is lost, a path generates random small deflection, and the magnitude of energy loss in the process is measured by an electron energy spectrometer and analyzed and explained. By studying the energy loss distribution of the inelastic scattered electrons, the spatial environment information of the electrons in the atoms can be obtained, so that various physical and chemical properties of the sample can be studied.
The electron energy loss spectrum can be obtained in two ways, namely, through experimental measurement and simulation calculation. The experimental mode is time-consuming, labor-consuming and high in cost, and a product of the two-dimensional material heterojunction needs to be prepared, so that the experimental mode is more used for finding the best product and is not suitable for the verification requirement in the design stage due to the fact that the experimental mode is used in the later period. Therefore, the invention selects a simulation calculation mode to obtain the electron energy loss spectrum.
For the excitation state property of the material and the response under an external field, Time-dependent density Functional Theory (TDDFT) is a theoretical method with higher calculation efficiency for researching the problems. TDDFT avoids the complex solving process of Schrodinger equation by introducing a correlation function, so that high-precision calculation of the time-dependent nature of the system is possible.
In the simulation calculation, the electron energy loss spectrum of the material can be obtained through theoretical calculation based on time-density functional theoretical simulation and a method of approximating RPA by random phase. TDDFT obtains a macroscopic dielectric function by including a so-called Local Field Effect (LFE) in the calculation of the response function, while the electron energy loss is proportional to the imaginary part of the anti-dielectric function. Because the method can accurately calculate the dielectric function of the material, the electron energy loss spectrum can be accurately obtained. However, the steps of this method are complex and computationally expensive, and it is therefore necessary to introduce a random phase approximation, i.e. only to the extent necessary to take into account the electron interactions to generate the screening field. By combining the TDDFT method and the phase-approximating PRA method, the electron energy loss spectrums of different materials can be obtained quickly and accurately.
At present, mature simulation software is already available in the market, and the specific calculation process of the TDDFT numerical method can be directly realized according to the set thought, so that the invention only describes the overall thought of the calculation of the set simulation, and details of the numerical calculation are not described again. Those skilled in the art can implement the simulation calculation of the present invention through the simulation soft listed in the embodiments below under the guidance of the inventive concept.
The method for analyzing and calculating the performance of the two-dimensional material heterojunction according to the embodiment of the invention comprises the following steps S1 to S4:
in step S1, a first simulation software is used to construct the two-dimensional material heterojunction, wherein the spatial structure of the heterojunction has multiple stacking ways. In this step, the first simulation software is mainly used for constructing a Material space structure, and may be implemented by any one of software such as Material Studio, VESTA, CrystalMaker, and the like.
In step S2, a second simulation software is used to optimize the structure of the heterojunction, and a structure with the lowest energy is selected from different structures of the heterojunction in multiple stacking manners as a stable structure of the heterojunction. In this step, the second simulation software is used to calculate the system energy of the structure, and may be implemented using any one of the Quatum-espress and VASP.
In step S3, calculating an electron energy loss spectrum of the heterojunction based on a time-dependent density functional theory according to the stable structure of the heterojunction, specifically including: self-consistent calculation is carried out by adopting third simulation software, the test of truncation energy is carried out, and then parameters are adjusted to carry out non-self-consistent calculation; and calculating an electron energy loss spectrum of the two-dimensional material heterojunction. In this step, the third simulation software is used for calculating the energy loss spectrum based on the time-density functional theory, and can be implemented by using Quatum-espress.
Wherein, the electron energy loss spectrum is calculated according to the following formula:
wherein the content of the first and second substances,
the dielectric function is expressed as a function of time,
is the wavevector of the first brillouin zone and ω is the frequency.
In step S4, the performance of the heterojunction is analyzed according to the electron energy loss spectrum.
Next, the following are substituted by silylene and Ga2A specific embodiment of the calculation of the electron energy loss spectrum of the two-dimensional material heterojunction formed by SSe is taken as an example to further describe the method for analyzing and calculating the performance of the two-dimensional material heterojunction. The results of the calculations also illustrate that silylene and Ga2Excellent performance of two-dimensional material heterojunctions composed of SSe.
Firstly, the Material Studio software is adopted to construct the silicon-containing Material containing silylene and Ga2Longitudinal heterojunction of SSe (also denoted as: Si/Ga)2SSe), there are many different stacking approaches due to the high symmetry point, as shown in fig. 1. Wherein 1AA-I, 1AB-M-I, 1AB-Y-I, 1AA-II, 1AB-M-II, 1AB-Y-II, 2AA-I, 2AB-M-I, 2AB-X-I, 2AA-II, 2AB-M-II, 2AB-Y-II respectively represent different stacking modes of atoms near the heterojunction interface, and the total number shows 12.
In this embodiment, a single layer of the composition with vertical interface, i.e. a vertically stacked heterojunction, is selected, and the lattice matching degree is preferably over 95% in order to ensure the stability of the structure. Since the silicon alkene and Ga2The lattice mismatch of SSe is within 6%, and 1 × 1 stacking may be selected.
And then, optimizing various structures of the longitudinal heterojunction by adopting VASP software, and taking the structure with the lowest energy point for further calculation. The most stable of the 12 stack structures was calculated to be AB-M-I type (2AB-M-I or 1AB-M-I) with a lattice parameter of
The unit cell used was a 1 x 1 unit cell, containing 6 atoms.
For Si/Ga2In the above calculation method of the SSe heterojunction, optionally, when the VSP software is used for calculation, the cutoff energy is 500eV, the K point is 11 × 1, and the electron convergence accuracy is 1E-5Ion convergence accuracy is 1E-2. The truncation energy and the gridding division are required to be tested and then a convergent value is taken, for the truncation energy, the change of the total energy is about 0.001eV, but the process is time-consuming, so that the truncation energy is generally selected to be between 400-600eV according to parameter analysis of a large number of documents and empirical parameters obtained by carrying out calculation for many times in the calculation process, and the empirical parameters of the gridding division are obtained by multiplying the value by the lattice constant in the POSCAR to be between 30 and 40. EDIFF default is 10-4EDIFFG defaults to EDIFF x 10, and in order to make the calculation result more accurate, the present embodiment uses a higher accuracy.
Next, a self-consistent calculation was performed using QUANTUM ESPRESSO software, and a test of truncation performance was performed, followed by a non-self-consistent calculation. Optionally, the selected truncation energy is 70Ry or more, the self-consistent K point is 6 × 1, and the non-self-consistent K point is 32 × 1. And finally, calculating the electron energy loss spectrum. When the truncation energy is more than 70Ry, better precision can be obtained, meanwhile, the calculation amount is increased along with the increase of the truncation energy, and the optimization selection can be carried out by a person skilled in the art according to the actual situation.
Referring to FIG. 2, FIG. 2 shows Si/Ga is carried out according to the above embodiment of the present invention2Si/Ga constructed by calculation result of SSe heterojunction electron energy loss spectrum2SSe heterojunction and single-component electron energy loss spectra.
Wherein calculations were made for the two relatively most stable stack structures, one being Ga2The S face of SSe faces towards the silylene, denoted (Si/Ga2SSe-S), one is Ga2The Se face of SSe faces toward the silylene, denoted as (Si/Ga2 SSe-Se). In addition, silylene and Ga are calculated2Electron energy loss spectra of the component monolayers of SSe. As can be seen from fig. 2, the electron energy loss spectra c, d of the heterojunction are significantly changed with respect to the spectral lines a and b of the component monolayers. Wherein the low-energy plasma peak of the silylene disappears and the substrate Ga is polarized2The intrinsic peaks of SSe are enhanced and this information indicates that the polarization substrate has a strong interaction with silylene.
In one embodiment of the present invention, the effect of the local field effect is also calculated. The electron energy loss spectra of the heterojunction with and without local field were compared, including two cases of Si/Ga2SSe-S and Si/Ga2SSe-Se, as two different examples. As shown in fig. 3A and 3B, the pi plasma peak is reduced and slightly red-shifted when local field effects are considered. In addition, plasmons, including localized field effects, cause strong positive dispersion due to inhomogeneities in the spatial charge distribution in the localized field, and can be explained by short range coulombic interactions. In particular, the local field effect in the vertical direction is stronger due to the significant charge non-uniformity, which is known as depolarization.
In one embodiment of the present invention, the QpntRXd parameter is controlled to obtain an electron energy loss spectrum related to momentum. After the above non-self-consistent function calculation, we obtain energy levels and wave functions of different K points. According to momentum conservation, the difference between different K points is q. The calculation parameter QpntsRXd is used to control the range of q-values in the following Dyson equation, thus dealing with electron energy loss spectra with different momentums.
Wherein, the correlation formula is as follows:
wherein, χG,G'(q, ω) represents the interactive response function of the system,
represents the non-interactive response function of the system,
is the wavevector of the first brillouin zone, ω is the frequency, and G, G' is the reciprocal lattice vector.
Under the RPA approximation, the complete kernel function (full kernel) K in the above equationG1G2(q, ω) reduces to a static Coulomb nucleus,
wherein, χG,G'(q, ω) represents the interactive response function of the system.
For a more detailed description of the time-dependent density functional theory and the PRA approximation, one skilled in the art can refer to the existing literature in the related art for further understanding, and the present invention is not described in detail.
The table below shows the performance of a two-dimensional heterojunction according to the invention compared to other materials and heterojunctions made of silylene in terms of opening the silylene bandgap. As can be seen, the present invention provides Si/Ga2Two structures of SSe heterojunction, S face or Se face towards the silicon alkene, open the band gap of the silicon alkene to the order of magnitude of 0.1 electron volt, which is far higher than the heterojunction formed by other silicon alkenes.
| Heterojunction | Lattice of the crystal | Eb(eV) |
| Si/BN | 2*2/3*3 | 0.0121 |
| Si/graphane | 2*2/3*3 | 0.0331 |
| Si/MoS2 | 4*4/5*5 | 0.0471 |
| Si/Ga2SSe-S/Se | 1*1/1*1 | 0.1360/0.1682 |
Fig. 4A to 4D show electron energy loss spectra of materials at different momentum transfers q. Wherein FIG. 4A shows silicon, FIG. 4B shows Ga2SSe, FIG. 4C shows Si/Ga2SSe-S, and FIG. 4D shows Si/Ga2 SSe-Se. The curves a to g in each figure represent different momentum transfer situations, respectively. It can be seen that the two-dimensional material heterojunction also responds differently with respect to the individual materials with respect to different momentum transfers.
Generally, the peak value gradually decreases as the momentum transfer K increases. The most significant effect in the overall plot is a blue shift of the plasma peak. For Ga2SSe, with increasing K, the secondary peaks around the peak become progressively smaller and the peak width progressively larger. For heterojunction and Janus single layer Ga2SSe when
Then, another peak that did not exist before, a so-called π + σ peak around 20eV, appeared. In addition, plasmons arise from the collective excitation of valence electrons, the dispersion of which is related to the delocalization of these electrons.
The pi and pi + sigma plasmons with higher energy have great scientific significance and are subjected to deep theoretical and experimental research. The strong interaction between the Si monolayer and the polar two-dimensional substrate is proved by the change of the electron energy loss spectrum before and after the heterojunction is formed, and the inherent electric field in the polar two-dimensional substrate has a strong modulation effect on the electron energy loss spectrum of the Si monolayer.
In conclusion, through calculation of electron energy loss spectra, the two-dimensional Ga materials of the silylene and the Janus are verified2The combination properties of SSe-constructed heterojunctions, which have excellent properties at the open silylene bandgap.
The method for analyzing the performance of the two-dimensional material heterojunction by calculating the electron energy loss spectrum is based on the time-density functional theory and the stochastic phase approximation calculation, has simple steps and easy operation, has the characteristics of less time consumption and simple calculation, can be used for researching the electron energy loss of the material, and can also provide necessary basis for researching the surface performance of the material. The research method based on the time-containing density functional theory has great significance for the measurement and research of the electron energy loss spectrum of the material. Has obvious advantages and wide application prospect in researching the space environment of electrons in materials and various physical and chemical properties.
Moreover, the electron energy loss spectrum of the heterojunction obtained by the calculation method has obvious variation difference relative to the electron energy loss spectrum of the component single-layer material, and the good effect of the heterojunction on opening the silicon-alkene band gap is fully verified, so that the heterojunction has excellent performance.
Although the present disclosure has been described above, the scope of the present disclosure is not limited thereto. Various changes and modifications may be effected therein by one of ordinary skill in the pertinent art without departing from the spirit and scope of the present disclosure, and these changes and modifications are intended to be within the scope of the present disclosure.
Claims (11)
1. A two-dimensional material heterojunction, said heterojunction comprising:
a first two-dimensional material comprising a Janus two-dimensional material; and
a second two-dimensional material comprising silylene;
the first two-dimensional material and the second two-dimensional material are longitudinally stacked.
2. The heterojunction as claimed in claim 1 wherein said Janus two-dimensional material comprises a three-layer structure, and wherein the elements of the upper and lower layers are different atoms.
3. The heterojunction as claimed in claim 1 wherein said Janus two-dimensional material has an intrinsic electric field perpendicular to the interface of said first two-dimensional material and said second two-dimensional material, said intrinsic electric field modulating the silylene band structure.
4. A heterojunction as claimed in claim 1, wherein said Janus two-dimensional material is a third main group sulfur-containing compound.
5. The heterojunction as claimed in claim 4 wherein said Janus two-dimensional material is Ga2SSe。
6. The heterojunction as claimed in claim 5 wherein said Ga is in the spatial structure of said two-dimensional material heterojunction2The S face of SSe faces towards the silylene, or the Ga2The Se face of SSe faces towards the silylene.
7. Use of a two-dimensional material heterojunction according to any of claims 1-6 in semiconductor materials and/or in photovoltaic energy conversion.
8. Use according to claim 7, characterized in that the two-dimensional material heterojunction is used in a far infrared sensor.
9. A method for analyzing the performance of a two-dimensional material heterojunction as claimed in any of claims 1 to 6, comprising:
constructing the two-dimensional material heterojunction by adopting first simulation software, wherein the spatial structure of the heterojunction has multiple stacking modes;
adopting second simulation software to optimize the structure of the heterojunction, and selecting a structure with the lowest energy from different structures of multiple stacking modes of the heterojunction as a stable structure of the heterojunction;
according to the stable structure of the heterojunction, calculating the electron energy loss spectrum of the heterojunction based on the time-density functional theory, and specifically comprises the following steps: self-consistent calculation is carried out by adopting third simulation software, the test of truncation energy is carried out, and then parameters are adjusted to carry out non-self-consistent calculation; calculating an electron energy loss spectrum of the two-dimensional material heterojunction; and
and analyzing the performance of the heterojunction according to the electron energy loss spectrum.
10. The method of claim 9,
the first simulation software is at least one of Material Studio, VESTA and CrystalMaker;
the second simulation software is at least one of quat-ESPRESSO and VASP;
the third simulation software is quality-ESPRESSO.
11. The method as claimed in claim 10, wherein the step of optimizing the structure of the heterojunction has a truncation energy of 400-600eV, a K point of 11 x 1, and an electron convergence accuracy of 1E-5Order of magnitude, ion convergence accuracy is selected to be 1E-2An order of magnitude;
and in the step of calculating the electron energy loss spectrum of the heterojunction according to the stable structure of the heterojunction, the truncation energy is selected to be more than 70Ry, the self consistent K point is 6X 1, and the non-self consistent K point is 32X 1.
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