CN112908426B - Two-dimensional transition metal sulfide material design method based on high absorption rate - Google Patents
Two-dimensional transition metal sulfide material design method based on high absorption rate Download PDFInfo
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Abstract
The invention discloses a design method of a two-dimensional transition metal sulfide material based on high absorptivity, which specifically comprises the following steps: s1, constructing a two-dimensional transition metal sulfide doping model; s2, calculating the absorptivity of the two-dimensional transition metal sulfide doping model; and S3, analyzing and processing the calculation result. According to the calculation of the first principle, the method only needs basic crystal structure information of each element of a two-dimensional metal sulfide material system, does not need other additional parameters, and calculates the information of the space structure, the electronic state, the total energy and the like of the system; the change rule of the doping of the two-dimensional metal sulfide is disclosed through calculation, the influence of the absorption rate of the doping element in experimental research can be supplemented necessarily, and theoretical guidance and design basis can be provided for the preparation of new materials; the method adopts the experimental equipment which only needs a computer, does not need experimental raw materials, greatly reduces the experimental cost, and has high calculation efficiency and easily controlled process.
Description
Technical Field
The invention belongs to the field of analysis and characterization of inorganic functional materials, and particularly relates to a high-emissivity two-dimensional transition metal sulfide material design method.
Background
The two-dimensional metal sulfide is a new transition metal sulfide, and has wide application prospect in photo-thermal modulation materials due to intrinsic thermal emission. The two-dimensional metal sulfide has a structure similar to that of graphene, has a forbidden band width of about 0.7eV, has good conductivity, and can be applied to the design of a high-absorptivity structure.
The main mechanism is that atoms in the original crystal lattice are replaced by doping elements, so that the crystal lattice is distorted, the original periodicity of the crystal lattice is damaged, the absorption of crystal lattice vibration is promoted, and meanwhile, the crystal grain size, the surface structure and the like also have influence on the absorption rate.
Therefore, it is a matter of interest for researchers to find a two-dimensional transition metal sulfide material with high absorptivity.
Disclosure of Invention
In order to solve the technical problems, the invention provides a high-absorptivity-based two-dimensional transition metal sulfide material design method, which discloses the correlation between the absorptivity of a two-dimensional metal sulfide material and a doping element, calculates the atomic microstructure, the electronic behavior and the optical absorption spectrum of the material through a first principle, indirectly explains the absorptivity of the material, and plays a positive role in the related application of the high-absorptivity material.
In order to achieve the purpose, the invention provides a method for designing a two-dimensional transition metal sulfide material based on high absorptivity, which specifically comprises the following steps:
s1, constructing a two-dimensional transition metal sulfide doping model;
s2, calculating the absorptivity of the two-dimensional transition metal sulfide doping model;
and S3, analyzing and processing the calculation result.
Preferably, the step S1 is specifically:
s11, constructing a two-dimensional transition metal sulfide supercell model by using crystal structure visualization software;
and S12, converting the two-dimensional transition metal sulfide supercell model into a three-dimensional atomic coordinate file by means of the material crystal structure visualization software.
Preferably, the step S11 is specifically:
based on the first principle of the density functional, the doping concentration is screened by adopting a screening method to obtain a two-dimensional transition metal sulfide doping model, namely a two-dimensional transition metal sulfide supercell model.
Preferably, the crystal structure visualization software adopts Materials Studio software to perform model construction.
Preferably, the step S2 is specifically:
s21, setting an input file according to the characteristics of the two-dimensional transition metal sulfide to obtain a three-dimensional atomic coordinate file with a stable structure;
s22, renaming the three-dimensional atom coordinate file with the stable structure and carrying out static self-consistent calculation to obtain a data file with charge density;
s23, modifying the parameters of the data file, and calculating the electronic characteristics to obtain the optimized structure of the material;
and S24, obtaining the absorptivity of the doped two-dimensional metal sulfide based on the optimized structure.
Preferably, the electronic characteristic calculation is specifically:
firstly, carrying out structure optimization on a doped two-dimensional transition metal sulfide material;
step two, performing static self-consistent calculation on the optimized material to generate a data file of charge density;
thirdly, calculating the optical property of the generated data file of the charge density to obtain an absorption spectrum
Preferably, the optical property calculation is to obtain a dielectric constant matrix on the basis of a wave function file, and then combine the real part and the imaginary part of the dielectric constant to obtain an absorption spectrum.
Preferably, the step S3 is specifically:
s31, analyzing the change of bond length and bond angle and lattice constant of the optimized structure through the crystal structure visualization software;
s32, drawing a charge density graph, a state density graph, an energy band structure graph and an absorption spectrum, and then calculating the formation energy of the doped two-dimensional metal sulfide;
and S33, analyzing the volume and the energy of the material based on the steps S31-S32.
Preferably, the energy band structure diagram is that a connection mode is set in an inverted space high symmetry point file, and analysis and calculation are carried out on the basis of self-consistent charge density.
The invention has the beneficial effects that:
(1) according to the calculation of a first principle, the method needs basic crystal structure information of each element of a two-dimensional metal sulfide material system, does not need other additional parameters, and calculates the information of a space structure, an electronic state, total energy and the like of the system;
(2) the change rule of the doping of the two-dimensional metal sulfide is disclosed through calculation, the influence of the absorption rate of the doping element in experimental research can be supplemented necessarily, and theoretical guidance and design basis can be provided for the preparation of new materials;
(3) the method adopts the experimental equipment which only needs a computer, does not need experimental raw materials, greatly reduces the experimental cost, and has high calculation efficiency and easily controlled process.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings needed to be used in the embodiments will be briefly described below, and it is obvious that the drawings in the following description are only some embodiments of the present invention, and it is obvious for those skilled in the art to obtain other drawings without inventive exercise.
FIG. 1 is a flow chart of the method of the present invention;
FIG. 2 is a schematic diagram of different doping concentrations of a two-dimensional transition metal sulfide according to the present invention; wherein (a) is a pure phase two-dimensional metal sulfide; (b) has a doping concentration of 1/8; (c) has a doping concentration of 1/18; (d) has a doping concentration of 1/32;
fig. 3 is a graph of light absorption data for the dopant concentration.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
In order to make the aforementioned objects, features and advantages of the present invention comprehensible, embodiments accompanied with figures are described in further detail below.
Example 1
Referring to fig. 1, the invention provides a method for designing a two-dimensional transition metal sulfide material based on high absorptivity, which specifically comprises the following steps:
s1, constructing a two-dimensional transition metal sulfide doping model:
firstly, a two-dimensional transition metal sulfide supercell model is constructed by using crystal structure visualization software, namely, the doping concentration is screened according to a density functional first principle calculation method, and the two-dimensional transition metal sulfide crystal structure is geometrically optimized to obtain the two-dimensional transition metal sulfide doping model. The method considers that the doping elements have positive influence on the optical performance, and can improve the scientificity of screening;
wherein, the crystal structure visualization software adopts Materials Studio software.
And then converting the two-dimensional transition metal sulfide supercell model into a three-dimensional atomic coordinate file by means of the crystal structure visualization software.
S2, calculating the absorptivity of the doped two-dimensional transition metal sulfide:
the method adopts VASP (Vienna Ab-initio Simulation Package) software to calculate the absorptivity of the doped two-dimensional transition metal sulfide, and the software is simple to use and operate, good in accuracy and relatively universal.
Firstly, setting four input files of VASP software according to the characteristics of two-dimensional transition metal sulfides, carrying out structural optimization on a material through reasonable parameter setting to obtain a three-dimensional atomic coordinate file with a stable structure, and then renaming the obtained three-dimensional atomic coordinate file to be used as an input file for static self-consistent calculation; obtaining a data file of the charge density after static self-consistent calculation; after the static self-consistent calculation of the material, modifying input parameters and carrying out electronic characteristic calculation; calculating the optimal structure of the obtained material, and analyzing and calculating to obtain the doping rate of the doped two-dimensional metal sulfide;
the electronic characteristic calculation takes the doping concentration as a variable, and the influence of the variable on the two-dimensional metal sulfide absorption rate is examined.
The calculation flow of the electronic characteristic calculation is as follows:
firstly, optimizing a material structure, then carrying out static self-consistent calculation, and then carrying out characteristic calculation on the basis of a generated data file of charge density, so that the energy of a model structure is minimized, the correctness and the accuracy of each characteristic calculation are ensured, and the physical characteristic mutation of a system is prevented; and finally, calculating optical properties, namely obtaining a dielectric constant matrix on the basis of the wave function file, and calculating an absorption spectrum by combining a real part and an imaginary part of the dielectric constant.
S3, result processing and analysis:
the optimized system structure can be displayed through crystal structure visualization software, and the change of bond length and bond angle and lattice constant is analyzed; drawing a charge density graph, a state density graph, an energy band structure graph and an absorption spectrum, and calculating the formation energy of the doped two-dimensional metal sulfide; the volume and energy of the material are analyzed, and theoretical guidance is provided for the selection of doping elements of the high-absorptivity material.
The energy band structure diagram is that a connection mode is set in an inverted space high-symmetry point file; analysis and calculation are performed on the basis of self-consistent charge density.
The method takes the doping atoms as oxygen atoms as an example, and by testing the convergence of the model size and taking the doping height as a variable, the influence of the variable on the emissivity of the two-dimensional metal sulfide is inspected.
Step one, reading relevant data of the two-dimensional transition metal sulfide from a data manual, and writing a calculation input file. Wherein, the data related to the crystal structure of the two-dimensional metal sulfide protocell are shown in the table 1:
TABLE 1
And then screening the doped oxygen concentration according to a first principle calculation method of the density functional to construct two-dimensional transition metal sulfide doping models with different sizes.
And step two, testing the convergence of the model, constructing a plurality of models with different sizes, setting different dopings in each model, and testing the convergence of the two-dimensional metal sulfide doping model. And (3) clearly calculating valence electrons of the substances during testing, selecting corresponding plane wave cut-off energy and the size of the inverted space high-symmetry point grid according to the materials, and modifying the convergence standard of the interaction force between atoms and the convergence standard of the energy.
The convergence test is performed by selecting four doping concentrations, wherein the structural diagram is shown in fig. 2, fig. 2(a) shows a pure-phase two-dimensional metal sulfide, fig. 2(b) shows that one doping atom replaces one of eight sulfur atoms, i.e., the doping concentration is 1/8, fig. 2(c) shows that one doping atom replaces one of eighteen sulfur atoms, i.e., the doping concentration is 1/18, and fig. 2(d) shows that one doping atom replaces one of thirty-two sulfur atoms, i.e., the doping concentration is 1/32. Three models with different sizes of 2 multiplied by 1, 3 multiplied by 1 and 4 multiplied by 1 are constructed, in each model, a doping atom is used for replacing a sulfur atom at the corresponding position, and the structural convergence of the models is tested. When in test, enough plane wave cut-off energy is selected according to the size of the doped elements, the size of the inverted space grid is set to be 6 multiplied by 1, and the convergence standard of the interaction force among atoms is
The convergence criterion of the energy was 2.0X 10-5 eV/atom. The optimized structure is shown in a table 2:
TABLE 2
Wherein the convergence of the doping of the two-dimensional metal sulfide material is not uniform.
And step three, calculating the influence of different doping concentrations on the two-dimensional metal sulfide, and calculating formation energy respectively, wherein for each concentration, two different positions of the Fermi surface need to be considered, and the influence of the atomic microstructure and the electronic behavior of the Fermi surface on the performance of the two-dimensional metal sulfide is inspected.
And step four, calculating an absorption spectrum according to the dielectric constant matrix obtained by calculation and by combining the real part and the imaginary part of the dielectric constant.
The light absorption spectrum of the two-dimensional metal sulfide model is shown in FIG. 3. The calculation was performed under different doping concentrations, respectively. For each doping, the calculated doping formation energy is shown in table 3:
TABLE 3
| Doping concentration | Forbidden band | Formation energy | |
| 0 | 0.7092eV | -17.81503eV | |
| 1/32 | 0.61455eV | -79.0362eV | |
| 1/18 | 0.57763eV | -42.28685eV | |
| 1/8 | 0.36902eV | -36.464eV |
Researches show that with the increase of doping concentration, an absorption peak moves towards a short wave direction to a certain extent, and by combining energy band analysis, the same peak is generated by direct or indirect energy level transition effect, doping elements are doped, so that energy level transition is promoted, the number of electron transition between energy levels is increased, the concentration of free carriers in a band gap is effectively increased, the radiation performance is enhanced, and the absorption rate is improved.
In summary, the invention first considers each doping model and brings the doping model into a two-dimensional metal sulfide doping model to carry out design calculation. Secondly, the accuracy and the stability of the model are verified and determined by utilizing the first principle calculation of the density functional. And thirdly, analyzing the formation energy change of the doping model, and inspecting the influence of the atomic microstructure and the electronic behavior on the performance of the two-dimensional metal sulfide. Finally, the absorption spectrum is analyzed. The invention defines the relation between the doping of the two-dimensional metal sulfide and the absorptivity, and plays an active role in the application of the absorptivity material by designing and calculating the atomic microstructure and the electronic behavior of the doping model. The screening method is based on the first principle calculation of density functional, and the screening object is a two-dimensional metal sulfide doping model. And testing the convergence of the model size, taking the doping height as a variable, and investigating the influence of the variable on the emissivity of the two-dimensional metal sulfide. The invention defines the relation between the doping of the two-dimensional metal sulfide and the absorptivity, and plays an active role in the application of high absorptivity materials by designing and calculating the atomic microstructure and the electronic behavior of a doping model. The screening method is based on the first principle calculation of density functional, and the screening object is a two-dimensional metal sulfide doping model. And (3) testing the convergence of the model size, taking the doping height as a variable, and investigating the influence of the variable on the two-dimensional metal sulfide absorption rate.
The above-described embodiments are merely illustrative of the preferred embodiments of the present invention, and do not limit the scope of the present invention, and various modifications and improvements of the technical solutions of the present invention can be made by those skilled in the art without departing from the spirit of the present invention, and the technical solutions of the present invention are within the scope of the present invention defined by the claims.
Claims (6)
1. A design method of a two-dimensional transition metal sulfide material based on high absorptivity is characterized by comprising the following steps:
s1, constructing a two-dimensional transition metal sulfide doping model;
the step S1 specifically includes:
s11, constructing a two-dimensional transition metal sulfide supercell model by using crystal structure visualization software;
the step S11 specifically includes:
based on a first principle of density functional, screening the doping concentration by adopting a screening method to obtain a two-dimensional transition metal sulfide doping model, namely a two-dimensional transition metal sulfide supercell model;
s12, converting the two-dimensional transition metal sulfide supercell model into a three-dimensional atomic coordinate file by means of the material crystal structure visualization software;
s2, calculating the absorptivity of the two-dimensional transition metal sulfide doping model;
the step S2 specifically includes:
s21, setting an input file according to the characteristics of the two-dimensional transition metal sulfide to obtain a three-dimensional atomic coordinate file with a stable structure;
s22, renaming the three-dimensional atom coordinate file with the stable structure and carrying out static self-consistent calculation to obtain a data file with charge density;
s23, modifying the parameters of the data file, and calculating the electronic characteristics to obtain the optimized structure of the material;
s24, obtaining the absorptivity of the doped two-dimensional metal sulfide based on the optimized structure;
and S3, analyzing and processing the calculation result.
2. The method for designing a two-dimensional transition metal sulfide material with high absorptivity according to claim 1, wherein the crystal structure visualization software is modeled by using Materials Studio software.
3. The method of claim 1, wherein the electronic property calculation is specifically:
firstly, carrying out structure optimization on a doped two-dimensional transition metal sulfide material;
step two, performing static self-consistent calculation on the optimized material to generate a data file of charge density;
and thirdly, calculating the optical property of the generated data file of the charge density to obtain an absorption spectrum.
4. The method as claimed in claim 3, wherein the calculation of the optical properties is based on a wave function file to obtain a dielectric constant matrix, and then combining the real part and the imaginary part of the dielectric constant to obtain an absorption spectrum.
5. The method for designing a two-dimensional transition metal sulfide material with high absorptivity according to claim 1, wherein the step S3 specifically comprises:
s31, analyzing the change of bond length and bond angle and lattice constant of the optimized structure through the crystal structure visualization software;
s32, drawing a charge density graph, a state density graph, an energy band structure graph and an absorption spectrum, and then calculating the formation energy of the doped two-dimensional metal sulfide;
and S33, analyzing the volume and the energy of the material based on the steps S31-S32.
6. The method of claim 5, wherein the energy band structure diagram is obtained by setting a connection mode in an empty space high symmetry point file and analyzing and calculating based on self-consistent charge density.
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