太阳能电池钙钛矿材料模拟计算研究  

Simulative Calculation of Perovskite Used for Solar Cells

作　　者：李达耀 金成国 黄伟新 LI Da-yao;JIN Cheng-guo;HUANG Wei-xin(Beibu Gulf University,Qinzhou 535011,Guangxi,China;Guangxi University of Science and Technology,Liuzhou 545000,Guangxi,China)

机构地区：[1]北部湾大学,广西钦州535011 [2]广西科技大学,广西柳州545000

出　　处：《矿冶工程》2022年第2期120-124,共5页Mining and Metallurgical Engineering

基　　金：国家社会科学基金(19BGL284);广西高校中青年教师科研基础能力提升项目(2020KY10026)。

摘　　要：为了提高钙钛矿(ABX_(3))晶体结构稳定性及其光电转换效率,采用第一性原理计算和CASTEP计算程序研究了CsPbI_(3)的3种同质异构体和B位、X位掺杂对材料结构稳定性和能带结构的影响。结果表明,3种同质异构体的结构稳定性依次为单斜结构、斜方结构、立方相结构,其中斜方相带隙为2.535 eV;X位掺杂时,F掺杂能大幅度提高带隙,CsPbI_(3)-F带隙值为2.659 eV,Br掺杂的CsPbI_(3)-Br带隙值为1.7 eV;B位掺杂可以有效提高立方相稳定性,其中Ca掺杂结构的结合能降低最为明显。In order to improve the structural stability and photoelectric conversion efficiency of perovskite,the effects of three isomers and B-site and X-site doping structures of CsPbI_(3)on the structural stability and energy band structure were investigated by using First-Principle calculation and CASTEP calculation program.The results show that three isomers of monoclinic phase,rhombic phase and cubic phase are in descending order of stability,and the band gap of rhombic phase is 2.535 eV.With X-site doping,F-doping can greatly increase the band gap,leading to the band gap of CsPbI_(3)-F up to 2.659 eV;while Br-doping can adjust the band gap of CsPbI_(3)-Br to 1.7 eV.B-site doping can effectively improve the stability of cubic phase,and the binding energy of Ca-doped structure shows most obvious decrease.

关 键 词：钙钛矿 太阳能电池 计算机模拟 CASTEP CsPbI_(3) 光伏材料 

分 类 号：TB34[一般工业技术—材料科学与工程]