CN110929409A - Simulation method for optical characteristics of cesium tin bromide-molybdenum disulfide composite material - Google Patents

Simulation method for optical characteristics of cesium tin bromide-molybdenum disulfide composite material Download PDF

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CN110929409A
CN110929409A CN201911215021.4A CN201911215021A CN110929409A CN 110929409 A CN110929409 A CN 110929409A CN 201911215021 A CN201911215021 A CN 201911215021A CN 110929409 A CN110929409 A CN 110929409A
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贠江妮
樊浩东
满振武
杨锦
张艳妮
郭铭芷
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Abstract

The invention discloses a simulation method of optical characteristics of a cesium tin bromide-molybdenum disulfide composite material, which comprises the steps of respectively establishing a 7-layer cesium tin bromide surface model and a single-layer molybdenum disulfide model by using a Project module of Materials Studio; optimizing a 7-layer cesium tin bromine surface model and a single-layer molybdenum disulfide model; constructing CsBr/MoS by using optimized 7-layer cesium tin bromine surface and single-layer molybdenum disulfide model2And calculating an energy band structure and differential charge density of the composite model by using a composite model combined by Van der Waals, analyzing the compact root charge layout, light absorption and photoconduction properties, obtaining an optical characteristic improvement result of the heterostructure relative to the non-heterostructure, and completing simulation. Perovskite CsSnBr by simulation3And MoS2Compounding; improves CsSnBr3Electron transport property and separation efficiency of photogenerated carriers(ii) a Constructed CsSnBr3/MoS2The composite model of van der Waals heterojunction improves CsSnBr3Provides a mechanistic explanation for the preparation of related devices experimentally.

Description

Simulation method for optical characteristics of cesium tin bromide-molybdenum disulfide composite material
Technical Field
The invention belongs to the technical field of materials, and particularly relates to a simulation method for optical characteristics of a cesium tin bromide-molybdenum disulfide composite material, in particular to simulation of theoretical model construction, energy band structure change of a heterojunction and a non-heterojunction, differential charge density, compact root charge layout analysis, light absorption, photoconduction and other properties of the cesium tin bromide/molybdenum disulfide composite material.
Background
With molybdenum disulfide (MoS)2) Cesium lead bromide (CsPbBr) is used as electron transport layer3) Being a light absorber, can greatly improve CsPbBr-based3The photoelectric properties of the photoelectric device of (1). However, the use of such devices has been limited due to the toxicity and non-environmental concerns of lead. The method for constructing the device by replacing lead element with tin element is an excellent method.
Perovskite material cesium tin bromide (CsSnBr)3) Has become a material with bright prospect, and the related fields comprise laser, photoelectric devices, photoelectric detectors, gamma ray detection fields and the like. However, their practical optoelectronic applications are limited by the relatively low carrier mobility. The establishment of heterojunctions is an effective way to improve the performance of perovskite optoelectronic devices. Van der waals heterostructures based on perovskite/two-dimensional materials exhibit ultra-fast and efficient charge transfer behavior. Study CsSnBr3/MoS2Composite model vs. pure CsSnBr3The optical characteristics are obviously improved, and particularly, the optical material has two different surface heterostructures comprising CsBr/MoS2And SnBr2/MoS2The method has important research significance for constructing optical devices, particularly application in the fields of photoelectric detectors and the like.
Disclosure of Invention
The technical problem to be solved by the invention is to provide a simulation method of the optical characteristics of the cesium tin bromide-molybdenum disulfide composite material aiming at the defects in the prior art, so that the problem that the conventional lead-containing perovskite is not environment-friendly is solved, and the problems that the cesium tin bromide carrier mobility is not high and the optical characteristics are not excellent are solved.
The invention adopts the following technical scheme:
a simulation method for optical characteristics of a cesium tin bromide-molybdenum disulfide composite material comprises the following steps:
s1, respectively establishing a 7-layer cesium tin bromide surface model and a single-layer molybdenum disulfide model by using a Project module of Materials Studio;
s2, optimizing the 7-layer cesium tin bromine surface model and the single-layer molybdenum disulfide model in the step S1;
s3, constructing CsBr/MoS by using the optimized 7-layer cesium tin bromine surface and single-layer molybdenum disulfide model2And calculating an energy band structure and differential charge density of the composite model by using a composite model combined by Van der Waals, analyzing the compact root charge layout, light absorption and photoconduction properties, obtaining an optical characteristic improvement result of the heterostructure relative to the non-heterostructure, and completing simulation.
Specifically, in step S1, the surface of the 7-layer perovskite crystal includes CsBr planes or SnBr planes2And (5) kneading.
Specifically, in step S2, introducing damping atom pair dispersion correction, specifically:
the valence configuration being each Mo atom to 4d55s1With the S atom being 3S23p4Cs atom is 5s25p66p1Sn atom is 4d105s25p2Br atom is 4s24p5(ii) a The cut-off energy of the plane wave was set to 400eV, CsBr-, and SnBr2-CsSnBr of the terminal3(100) The brillouin zone integral of the surface uses a 4 × 4 × 1K point grid; geometric optimization to 1 × 10-5The energy convergence of eV/atom is completed; the maximum force convergence criterion of an atom is
Figure BDA0002299270370000021
Atomic shift of less than
Figure BDA0002299270370000022
The stress is less than or equal to 0.05 GPa.
Specifically, in step S3, the composite model includes CsBr/MoS2And SnBr2/MoS2To, forThe composite model is subjected to geometric structure optimization, and the initial interlayer spacing is set to be
Figure BDA0002299270370000023
Specifically, in step S3, a brillouin zone is used to select a highly symmetric path to perform band calculation and analysis on the optimized model.
Further, the high symmetry path selected by the brillouin zone is as follows:
X(0.5,0,0)—M(0.5,0.5,0)—F(0,0.5,0)—Γ(0,0,0)—X(0.5,0,0)。
compared with the prior art, the invention has at least the following beneficial effects:
the invention relates to a simulation method of optical characteristics of a cesium tin bromide-molybdenum disulfide composite material, which simulates perovskite CsSnBr3And MoS2Compounding; improves CsSnBr3Electron transport properties and separation efficiency of photogenerated carriers of (a); CsSnBr by construction3/MoS2The composite model of van der Waals heterojunction improves CsSnBr3The optical characteristics of (A) provide a mechanistic explanation for the preparation of related devices experimentally; the model used by the invention is a two-dimensional material MoS2The carrier mobility of the two-dimensional material is extremely high, which is beneficial to constructing a novel photoelectric detection device; CsSnBr to two different surfaces3/MoS2The band structure, differential charge density, light absorption and photoconduction of the composite model are analyzed to be CsSnBr3The optical property improvement was analyzed qualitatively and quantitatively.
Further, many conventional exchange-correlation functionals, such as B3LYP, simply fail to describe dispersion due to the lack of long-range behavior of the correlation potential, and are also poorly described by common PBEs, PW 91. They are therefore used to study dispersion-dominated problems, such as physisorption, macromolecular conformations like long-chain alkanes, clusters of weakly polar molecules, etc., with poor results. The most effective way to solve the poor describing capability of these functionals for dispersion effects is to introduce empirical dispersion correction terms. Semi-empirical correction is generally applicable to the atomic aggregates of the relevant system, regardless of their characteristic bonds. This is mainly due to two facts: the van der waals energy has the correct amplitude to act at long distances and the damping function is well suited to various segment sizes. It is not superior to LDA and GGA in all cases, but the current implementation of van der waals interactions is a precious complement to the general approximation of XC functionality. Given the complexity and numerical cost of performing dispersion interactions from scratch, the solution presented herein provides a very useful approach, which may be the only available tool to address van der Waals interactions in large and complex systems.
Further, the composite model includes CsBr/MoS2And SnBr2/MoS2Initial interlayer spacing set to
Figure BDA0002299270370000031
The test results show that the initial interlayer spacing is set to
Figure BDA0002299270370000041
The system energy obtained by optimization is the lowest, indicating that the system is the most stable.
Further, in the first brillouin zone of a crystal system with relatively high symmetry, many parts are repeated (can be repeated by symmetry operation) in order to calculate the energy band that we need to calculate. Therefore, the calculation amount can be reduced, and a series of high-symmetry points can be selected to enclose a simple Brillouin zone. Energy bands are calculated in the reduced Brillouin zone, and energy bands with better accuracy can be calculated by using less calculation resources.
In conclusion, compared with lead-containing perovskites, the invention has excellent environmental protection, and meanwhile, the built heterostructure improves the carrier mobility of cesium tin bromide, and in addition, the photoconduction and light absorption of the cesium tin bromide are increased. Provides a mechanistic explanation for the application of the optical device with excellent construction performance, especially in the fields of photoelectric detectors and the like.
The technical solution of the present invention is further described in detail by the accompanying drawings and embodiments.
Drawings
FIG. 1 is a schematic representation of a model of example 1, wherein (a) is 7 CsBr-CsSnBr3(100) Surface model, (b) is MoS2A model;
FIG. 2 shows 7 CsBr/MoS layers in example 12A composite model, wherein (a) is a top view of the composite model and (b) is a front view of the composite model;
FIG. 3 is a diagram showing a model in example 2, wherein (a) is 7 layers of SnBr2-CsSnBr3(100) Surface model, (b) is MoS2A model;
FIG. 4 shows 7 layers of SnBr in example 22/MoS2A composite model structure, wherein (a) is a top view of the composite model and (b) is a front view of the composite model;
FIG. 5 is a diagram showing a structure of an energy band, wherein (a) is MoS2And (b) is CsBr-CsSnBr3(100) Surface, (c) is SnBr2-CsSnBr3(100) Surface, (d) CsBr/MoS2A composite model structure, (e) is SnBr2/MoS2The energy band structure of the composite model structure;
FIG. 6 shows charge densities, where (a) is 7 CsBr/MoS layers2The average differential charge density in plane of the composite model structure is (b) SnBr2/MoS2The planar average differential charge density of the composite model structure is (c) 7 layers of CsBr/MoS2A differential charge density 3D diagram of a composite model structure, wherein (D) is 7 layers of CsBr/MoS2A 3D plot of differential charge density for the composite model structure;
FIG. 7 shows CsBr-CsSnBr3(100) Surface, SnBr2-CsSnBr3(100) Surface, CsBr/MoS2Composite model structure and SnBr2/MoS2Light absorption and photoconduction patterns of composite model structures, wherein (a) is light absorption and (b) is photoconduction.
Detailed Description
The invention provides a simulation method of optical characteristics of a cesium tin bromide-molybdenum disulfide composite material, which simulates perovskite CsSnBr3And MoS2Compounding; improves CsSnBr3Electron transport properties and separation efficiency of photogenerated carriers of (a); constructed CsSnBr3/MoS2The composite model of van der Waals heterojunction improves CsSnBr3Provides a mechanistic explanation for the preparation of related devices experimentally.
The invention discloses a simulation method of optical characteristics of a cesium tin bromide-molybdenum disulfide composite material, which comprises the following steps of:
s1, respectively establishing 7 layers of cesium tin bromide (CsSnBr) by using Project module of Materials Studio software3) Surface model and monolayer molybdenum disulfide (MoS)2) The model is simulated by a CAStep module in a Materials Studio 2017 software package, and the surface of the 7-layer perovskite crystal comprises a CsBr surface or SnBr surface2Kneading;
firstly, determining the position of a file; establishing a unit cell; confirming the atomic species and the atomic position; connecting atoms to bonds between atoms. The Materials Studio software was then used.
S2, applying a hybrid semi-empirical solution of OBS in DFT-D to introduce a damped atomic pair dispersion correction to the 7-layer cesium tin bromide (CsSnBr) of step S13) Surface model and monolayer molybdenum disulfide (MoS)2) Optimizing the model;
the valence configuration being each Mo atom to 4d55s1With the S atom being 3S23p4Cs atom is 5s25p66p1Sn atom is 4d105s25p2Br atom is 4s24p5。
The cut-off energy of the plane wave was set to 400eV, CsBr-, and SnBr2-CsSnBr of the terminal3(100) The brillouin zone integral of the surface uses a 4 x 1K point grid.
Geometric optimization to 1 × 10-5The energy convergence of eV/atom is complete.
The maximum force convergence criterion of an atom is
Figure BDA0002299270370000061
Atomic shift of less than
Figure BDA0002299270370000062
The stress does not exceed 0.05 GPa.
S3, constructing CsSnBr by adopting the 7-layer cesium tin bromine surface model and the single-layer molybdenum disulfide model optimized in the step S23/MoS2Performing geometry optimization on the van der Waals combined composite model, selecting a module and a convergence standard in the same step S2, and setting the initial interlayer spacing as
Figure BDA0002299270370000063
perovskite/MoS2The composite model comprises CsBr/MoS2And SnBr2/MoS2(ii) a And (3) carrying out energy band calculation and analysis on the optimized model, and selecting a high-symmetry path in the Brillouin zone:
X(0.5,0,0)—M(0.5,0.5,0)—F(0,0.5,0)—Γ(0,0,0)—X(0.5,0,0)
for CsSnBr3/MoS2And analyzing the properties of the composite model, such as the energy band structure, the differential charge density, the compact root charge layout analysis, the light absorption and the photoconduction, and the like to obtain the result of improving the optical characteristics of the heterostructure relative to the non-heterostructure.
In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, 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 some, but not all, embodiments of the present invention. The components of the embodiments of the present invention generally described and illustrated in the figures herein may be arranged and designed in a wide variety of different configurations. Thus, the following detailed description of the embodiments of the present invention, presented in the figures, is not intended to limit the scope of the invention, as claimed, but is merely representative of selected embodiments of the invention. 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.
Example 1
Following the above technical solution, this embodiment provides a CsSnBr3/MoS2Composite model and CsSnBr3The optical characteristic improving method adopts perovskite CsBr-CsSnBr3(100) Watch (A)And (5) kneading. The method comprises the following specific steps:
s1, respectively establishing 7 layers of CsBr-CsSnBr in Materials Studio 2017 software3(100) Surface and monolayer molybdenum disulfide (MoS)2) The model, as shown in fig. 1, is simulated by a cast module in the Materials Studio 2017 software package;
s2, to demonstrate the van der waals interaction between cesium tin bromide and molybdenum disulfide, a hybrid semi-empirical solution of OBS was applied in DFT-D to introduce a damped atomic pair dispersion correction.
The valence configuration being each Mo atom to 4d55s1With the S atom being 3S23p4Cs atom is 5s25p66p1Sn atom is 4d105s25p2Br atom is 4s24p5。
The cut-off energy of the plane wave is set to 400eV, CsSnBr of CsBr-terminal3(100) The brillouin zone integral of the surface uses a 4 x 1K point grid.
Geometric optimization to 1 × 10-5The energy convergence of eV/atom is complete.
The maximum force convergence criterion of an atom is
Figure BDA0002299270370000071
Atomic shift of less than
Figure BDA0002299270370000072
The stress does not exceed 0.05 GPa.
S3, optimizing the 7 layers of CsBr-CsSnBr3(100) Surface and monolayer molybdenum disulfide model (as shown in FIG. 2), CsBr/MoS is constructed2Performing geometry optimization on the van der Waals combined composite model, selecting a module and a convergence standard in the same step S2, and setting the initial interlayer spacing as
Figure BDA0002299270370000073
And (3) carrying out energy band calculation and analysis on the optimized model, and selecting a high-symmetry path in the Brillouin zone:
X(0.5,0,0)—M(0.5,0.5,0)—F(0,0.5,0)—Γ(0,0,0)—X(0.5,0,0)
and (4) calculating the properties of an energy band structure, differential charge density, compact root charge layout analysis, light absorption, photoconduction and the like of the composite model.
The above results were analyzed as follows:
MoS2FIG. 5(a) shows a structure of an energy band, CsBr-CsSnBr3(100) FIG. 5(b) shows a structure of a surface energy band CsBr/MoS2The composite model band structure is shown in fig. 5 (d). MoS2And CsBr-CsSnBr3(100) The surfaces of the two layers show direct band gaps, and after the heterojunction is formed, the conduction band bottom mainly consists of MoS2The valence band top is mainly CsSnBr3Contributions, and similar to a simple superposition of the two parts, it can be speculated that the two are weak van der waals interactions.
Differential charge density and differential charge density 3D plots as shown in fig. 6(a) (c), we can conclude that heterostructure charge gain and loss. Part of the charge being derived from CsBr-CsSnBr3(100) Transfer to MoS2Thereby, the transfer of electrons can be observed.
FIGS. 7(a) and (b) are CsBr-CsSnBr, respectively3(100) Surface and CsBr/MoS2Light absorption and photoconductivity of the composite model structure. From FIG. 7, it can be concluded that MoS is due to2CsBr/MoS incorporation2Relative to CsBr-CsSnBr3(100) The light absorption and photoconductivity of the surface are greatly improved.
TABLE 1 CsBr/MoS2Number of mulliken charge distributions for each atom
Element(s) Total amount of electric charge (e) Amount of charge per atom (e)
S -0.110 -0.014
Mo -0.060 -0.015
Cs 1.750 0.583
Sn 0.770 0.257
Br -3.050 -0.305
Analysis in combination with the mulliken layout numbers (see table 1) gave modification results:
CsBr-CsSnBr3(100) to MoS2The charge was transferred, giving an average charge of 0.014e per sulfur atom and an average charge of 0.015e per molybdenum atom. This further confirms the results of the differential charge density.
Example 2
Following the above technical solution, this embodiment provides a CsSnBr3/MoS2Composite model and CsSnBr3The optical property improving method adopts SnBr as perovskite2-CsSnBr3(100) A surface. The method comprises the following specific steps:
step S1 and step S2 are the same as in embodiment 1, except that the surfaces of the two cases are different.
The above results were analyzed as follows:
MoS2energy band Structure As shown in FIG. 5(a), SnBr2-CsSnBr3(100) Watch (A)The structure of the surface energy band is shown in FIG. 5(c), SnBr2/MoS2The composite model band structure is shown in fig. 5 (e). MoS2And SnBr2-CsSnBr3(100) The surfaces of the two layers show direct band gaps, and after the heterojunction is formed, the conduction band bottom mainly consists of MoS2The valence band top is mainly CsSnBr3Contributions, and similar to a simple superposition of the two parts, it can be speculated that the two are weak van der waals interactions.
Differential charge density and differential charge density 3D plots as shown in fig. 6(a) (c), we can conclude that heterostructure charge gain and loss. Partial charge from SnBr2-CsSnBr3(100) Transfer to MoS2Thereby, the transfer of electrons can be observed.
FIGS. 7(a) and (b) are each SnBr2-CsSnBr3(100) Surface and SnBr2/MoS2Light absorption and photoconductivity of the composite model structure. From FIG. 7, it can be concluded that MoS is due to2Introduction of SnBr2/MoS2Relative to SnBr2-CsSnBr3(100) The light absorption and photoconductivity of the surface are greatly improved.
TABLE 2 SnBr2/MoS2Number of mulliken charge distributions for each atom
Figure BDA0002299270370000091
Figure BDA0002299270370000101
Analysis in combination with the mulliken layout numbers (see table 2) gave modification results:
SnBr2-CsSnBr3(100) to MoS2The charge was transferred, giving on average a charge of 0.010e per sulfur atom and on average a charge of 0.013e per molybdenum atom. The results of differential charge density are further confirmed.
The cesium tin bromide/molybdenum disulfide heterojunctions at the two different surfaces exhibit different optical and carrier transport properties. Due to the difference in work function of the two surfacesResulting in a difference in the output of carriers when the heterojunction is formed. According to the simulation results of the present invention, SnBr2/MoS2The composite structure has a better interface structure, and is more beneficial to carrier transmission and separation.
In conclusion, the invention provides a simulation method for optical characteristics of a cesium tin bromide-molybdenum disulfide composite material with two different surfaces, which solves the problem that the existing lead-containing perovskite is not environment-friendly, and simultaneously solves the problems that the cesium tin bromide carrier mobility is not high and the optical characteristics are not excellent enough.
It is noted that the perovskite CsSnBr is simulated by the method of the invention3And MoS2Compounding; improves CsSnBr3Electron transport properties and separation efficiency of photogenerated carriers of (a); constructed CsSnBr3/MoS2The composite model of van der Waals heterojunction improves CsSnBr3The optical characteristics of (A) provide a mechanistic explanation for the preparation of related devices experimentally; the model used is a two-dimensional material MoS2The carrier mobility of the two-dimensional material is extremely high, which is beneficial to constructing devices such as novel photoelectric detection devices and the like; CsSnBr to two different surfaces3/MoS2The band structure, differential charge density, light absorption and photoconduction of the composite model are analyzed to be CsSnBr3The optical property improvement was analyzed qualitatively and quantitatively.
The above-mentioned contents are only for illustrating the technical idea of the present invention, and the protection scope of the present invention is not limited thereby, and any modification made on the basis of the technical idea of the present invention falls within the protection scope of the claims of the present invention.

Claims (6)

1. A simulation method for optical characteristics of a cesium tin bromide-molybdenum disulfide composite material is characterized by comprising the following steps:
s1, respectively establishing a 7-layer cesium tin bromide surface model and a single-layer molybdenum disulfide model by using a Project module of Materials Studio;
s2, optimizing the 7-layer cesium tin bromine surface model and the single-layer molybdenum disulfide model in the step S1;
s3, constructing CsBr/MoS by using the optimized 7-layer cesium tin bromine surface and single-layer molybdenum disulfide model2And calculating an energy band structure and differential charge density of the composite model by using a composite model combined by Van der Waals, analyzing the compact root charge layout, light absorption and photoconduction properties, obtaining an optical characteristic improvement result of the heterostructure relative to the non-heterostructure, and completing simulation.
2. The method for simulating optical characteristics of cesium tin bromide-molybdenum disulfide composite material according to claim 1, wherein in step S1, the surface of 7-layer perovskite crystal comprises CsBr face or SnBr face2And (5) kneading.
3. The method for simulating the optical characteristics of the cesium tin bromide-molybdenum disulfide composite material as claimed in claim 1, wherein in step S2, damping atom pair-wise dispersion correction is introduced, specifically:
the valence configuration being each Mo atom to 4d55s1With the S atom being 3S23p4Cs atom is 5s25p66p1Sn atom is 4d105s25p2Br atom is 4s24p5(ii) a The cut-off energy of the plane wave was set to 400eV, CsBr-, and SnBr2-CsSnBr of the terminal3(100) The brillouin zone integral of the surface uses a 4 × 4 × 1K point grid; geometric optimization to 1 × 10-5The energy convergence of eV/atom is completed; the maximum force convergence criterion of an atom is
Figure FDA0002299270360000011
Atomic shift of less than
Figure FDA0002299270360000012
The stress is less than or equal to 0.05 GPa.
4. The method for simulating the optical characteristics of the cesium tin bromide-molybdenum disulfide composite material as claimed in claim 1, wherein in step S3, the composite model comprises CsBr/MoS2And SnBr2/MoS2To give a correct answerThe geometric structure of the combined model is optimized, and the initial interlayer spacing is set as
Figure FDA0002299270360000013
5. The method for simulating the optical characteristics of the cesium tin bromide-molybdenum disulfide composite material according to claim 1, wherein in step S3, a Brillouin zone is adopted to select a high-symmetry path to perform energy band calculation and analysis on the optimized model.
6. The method for simulating the optical characteristics of the cesium tin bromide-molybdenum disulfide composite material according to claim 5, wherein the Brillouin zone selects a highly symmetrical path as follows:
X(0.5,0,0)—M(0.5,0.5,0)—F(0,0.5,0)—Γ(0,0,0)—X(0.5,0,0)。
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