应用Materials Studio对CH3NH3PbX3的结构模拟及性能研究

应用Materials Studio对CH3NH3PbX3的结构模拟及性能研究(论文13000字)
摘要：近年来，卤化物钙钛矿CH3NH3PbX3（X=Br，I，Cl）太阳能电池因其光电转换效率高、成本低、低温制备工艺等优势，引起了国内外科研工作者极大地兴趣。了解其核心材料CH3NH3PbX3的结构和光学性质，对于优化CH3NH3PbX3钙钛矿太阳能电池的性能具有重要的意义。
 本文使用Materials Studio软件对钙钛矿CH3NH3PbX3进行结构模拟，并使用CASTEP模块对该结构进行一系列计算，得到其能带结构，态密度以及光学性质等数据，通过分析比较未经几何优化、采用不同迭代次数的优化和不同算法得到的数据，结果表明结构信息的完整性影响数值计算的准确性。使用完整的结构信息进行计算，最终得到的结果与实验值更接近，并且结构的优化与算法的选择并不影响得到的光学性质。另外，立方晶体CH3NH3PbX3由于其特殊的结构，使得CASTEP模块无法对其进行理论计算。本文所得计算结果对于有机/无机杂化钙钛矿太阳能电池的基础性能研究具有一定的参考价值。   
关键词：CH3NH3PbX3；Materials Studio；结构模拟；性能

Structure Simulation and Properties Study of CH3NH3PbX3 Using Materials Studio
Abstract: In recent years, a new type of solid state solar cell based halide perovskite CH3NH3PbX3 (I, X=Br, Cl) have aroused great interest for its adventages of high photoelectric conversion efficiency, low cost, and low-temperature preparation process etc. Therefore, it is of great importance to understand the structures and optical properties of CH3NH3PbX3 materials for optimizing the performance of CH3NH3PbX3 based solid state solar cell.
    In this paper, Materials Studio software was used to simulate the structure of perovskite ’CH3NH3PbX3, then the CASTEP module was used to carry out a series of calculation on the structure and get the energy band structure,density of states and optical properties. By analyzing and comparing the data obtained from geometry optimization, the optimization of different iterations and different algorithms, it shows that the integrity of structural information affects the accuracy of numerical calculation. A final results closing to experiment value would be obtained with using complete structural information, and the structure optimization and the choice of algorithm would not affect the optical properties. The CASTEP module would not suitable to theoretically calculate the properties of CH3NH3PbX3 with cubic structure, which should be due to its special structure,Our theoretical results would give references for the basic performance study of organic / inorganic hybrid perovskite solar cells.
Keywords：CH3NH3PbX3；Materials Studio；Structure simulation；Properties

目 录
1 引言    5
2 背景及研究对象介绍    5
2.1 无机钙钛矿结构    5
2.2钙钛矿CH3NH3PbX3介绍    6
3 研究工具和计算方法    8
3.1 材料模拟技术发展史    8
3.2 Materials Studio 软件介绍    8
3.3 计算方法    10
3.3.1 密度泛函理论    10
4 软件模拟与计算    11
4.1 CH3NH3PbX3建模    11
4.2 计算参量    16
4.3 计算结果    17
5 结论    32
参考文献    33
致谢    35