First-principles study on optic-electronic properties of doped formamidinium lead iodide perovskite

作     者：Xin-Feng Diao Yan-Lin Tang Quan Xie 刁心峰;唐延林;谢泉

作者机构：School of Big Data and Information Engineering Guizhou University School of Physics and Electronic Sciences Guizhou Normal College School of Physics Guizhou University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2019年第28卷第1期

页      面：620-627页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11164004) the Industrial Research Project of Guizhou Province,China(Grant No.GY3060) the Project of Education Department of Guizhou Province,China(Grant No.215) the Special Laboratory Fund of Education Department of Guizhou Province,China(Grant No.GY217) 

主　　题：perovskite band structure optic-electronic properties solar cell 

摘      要：We have discussed the materials of solar cell based on hybrid organic–inorganic halide perovskites with formamidinium(NH_2CH = NH_2^+or FA) lead iodide. Firstly, we build the structure of formamidinium lead iodide(FAPbI_3) by using the material studio. By using the first-principles calculations, the energy band structure, density of states(DOS), and partial DOS(PDOS) of the hydrazine-iodide lead halide are obtained. Then, we theoretically analyze a design scheme for perovskite solar cell materials, published in [Science 354, 861(2016)], with the photoelectric conversion efficiency that can reach 20.3%. Also, we use non-toxic elements to replace lead in FAPbI_3 without affecting its photoelectric conversion efficiency. Here in this work, we explore the energy band structure, lattice constant, light absorption efficiency, etc. After the Ca, Zn, Ge Sr, Sn, and Ta atoms replacing lead(Pb) and through comparing the spectral distributions of the solar spectrum, it can be found that FAGeI_3, FASnI_3, and FAZnI_3 have better absorbance characteristics in the solar spectrum range. If the band gap structure is taken into account, FAGeI_3 will become an ideal material to replace FAPbI_3, although its performance is slightly lower than that of FAPbI_3. The toxicity of Pb is taken into account, and the Ge element can be used as a substitute element for Pb. Furthermore, we explore one of the perovskite materials, i.e., FA0.75Cs_(0.25)Sn_(0.25)Ge_(0.75)I_3 whose photovoltaic properties are close to those of FA_(0.75)Cs_(0.25)Sn_(0.5)Pb_(0.5)I_3, but the former does not contain toxic *** results pave the way for further investigating the applications of these materials in relevant technologies.