A simulation method for the optical properties of cesium tin bromide-molybdenum disulfide composites

A technology of molybdenum disulfide and optical properties, applied in the field of materials science, can solve the problems of insufficient optical properties, low carrier mobility of cesium tin bromide, etc., and achieves improved carrier mobility, excellent environmental protection, and improved optics Effects of Features

Active Publication Date: 2021-07-27
NORTHWEST UNIV
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Problems solved by technology

[0004] The technical problem to be solved by the present invention is to provide a method for simulating the optical properties of cesium tin bromide-molybdenum disulfide composite materials to solve the environmental problems of existing lead-containing perovskites and improve the Solved the problems of low carrier mobility and poor optical properties of cesium tin bromine

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  • A simulation method for the optical properties of cesium tin bromide-molybdenum disulfide composites
  • A simulation method for the optical properties of cesium tin bromide-molybdenum disulfide composites
  • A simulation method for the optical properties of cesium tin bromide-molybdenum disulfide composites

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Embodiment 1

[0045] Comply with above-mentioned technical scheme, present embodiment provides a kind of CsSnBr 3 / MoS 2 Composite model and CsSnBr 3 A method for improving optical properties, the perovskite used is CsBr-CsSnBr 3 (100) surfaces. The specific steps are:

[0046] S1. In the Materials Studio 2017 software, respectively establish 7 layers of CsBr-CsSnBr 3 (100) surface and monolayer molybdenum disulfide (MoS 2 ) model, such as figure 1 As shown, simulated by the CASTEP module in the Materials Studio 2017 software package;

[0047] S2. To illustrate the van der Waals interaction between cesium tin bromide and molybdenum disulfide, a hybrid semi-empirical solution of OBS is applied in DFT-D to introduce damping atom pairwise dispersion correction.

[0048] The configuration of the valence atom is 4d for the Mo atom 5 5s 1 , the S atom is 3s 2 threesome 4 , Cs atom is 5s 2 5p 6 6p 1 , the Sn atom is 4d 10 5s 2 5p 2 , Br atom is 4s 2 4p 5 .

[0049] The cut-off ...

Embodiment 2

[0065] Comply with above-mentioned technical scheme, present embodiment provides a kind of CsSnBr 3 / MoS 2 Composite model and CsSnBr 3 A method for improving optical properties, the perovskite used is SnBr 2 -CsSnBr 3 (100) surfaces. The specific steps are:

[0066] Step S1 and step S2 are the same as in embodiment 1, except that the surfaces of the two cases are different.

[0067] The above results are analyzed as follows:

[0068] MoS 2 The energy band structure diagram is as Figure 5 As shown in (a), SnBr 2 -CsSnBr 3 (100) The surface energy band structure diagram is as follows Figure 5 As shown in (c), SnBr 2 / MoS 2 Composite model energy band structure diagram as shown in Figure 5 (e) shown. MoS 2 and SnBr 2 -CsSnBr 3 The surface of (100) shows a direct band gap, and after forming a heterojunction, the bottom of the conduction band is mainly composed of MoS 2 contribution, the valence band top is mainly composed of CsSnBr 3 contribution, and simila...

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Abstract

The invention discloses a method for simulating the optical characteristics of a cesium tin bromine-molybdenum disulfide composite material. Using the Project module of Materials Studio, a 7-layer cesium tin bromine surface model and a single-layer molybdenum disulfide model are respectively established; for 7 layers of cesium tin The bromine surface model and single-layer molybdenum disulfide model were optimized; the optimized 7-layer cesium tin bromine surface and single-layer molybdenum disulfide model were used to construct CsBr / MoS 2 Composite model combined with van der Waals, calculate the energy band structure and differential charge density of the composite model, analyze the Millikan charge layout, light absorption and photoconductivity properties, obtain the improvement results of the optical properties of the heterostructure compared to the non-heterostructure, and complete the simulation. By simulation the perovskite CsSnBr 3 with MoS 2 Composite; improved CsSnBr 3 The electron transport characteristics and the separation efficiency of photogenerated carriers; the built CsSnBr 3 / MoS 2 Van der Waals heterojunction composite model with improved CsSnBr 3 The optical properties provide a mechanistic explanation for the experimental preparation of related devices.

Description

technical field [0001] The invention belongs to the technical field of materials science, and specifically relates to a simulation method for the optical characteristics of a cesium tin bromide / molybdenum disulfide composite material, especially for the construction of a theoretical model of a cesium tin bromide / molybdenum disulfide composite material, heterojunction and The energy band structure change, differential charge density, Millikan charge layout analysis, light absorption and photoconductivity properties of non-heterojunction are simulated. Background technique [0002] Molybdenum disulfide (MoS 2 ) as the electron transport layer, cesium lead bromide (CsPbBr 3 ) as a light absorber that can greatly improve the CsPbBr-based 3 The optoelectronic performance of optoelectronic devices. However, due to the toxicity and non-environmental protection of lead, the application of such devices is limited. Replacing lead elements with tin elements to build devices has bec...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G16C60/00G16C20/80
CPCG16C20/80G16C60/00
Inventor 贠江妮樊浩东满振武杨锦张艳妮郭铭芷
Owner NORTHWEST UNIV
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