低浓度Ge掺杂及Sn、Ge替换CsPbI_(3)的电光学性质  

Electronic and Optical Properties of Low-Concentration Ge Doping and Substitution of Sn and Ge for CsPbI_(3)

作　　者：张登琪 田汉民 何全民 宋小雅 刘文芳 王月荣 Zhang Dengqi;Tian Hanmin;He Quanmin;Song Xiaoya;Liu Wenfang;Wang Yuerong(School of Electronics and Information Engineering,Hebei University of Technology,Tianjin 300401,China;Tianjin Key Laboratory of Electronic Materials and Device,Tianjin 300401,China)

机构地区：[1]河北工业大学电子信息工程学院,天津300401 [2]天津电子材料与器件重点实验室,天津300401

出　　处：《激光与光电子学进展》2023年第15期282-289,共8页Laser & Optoelectronics Progress

摘　　要：基于第一性原理计算软件Siesta,分析了全无机钙钛矿材料CsBI_(3)(B=Pb,Sn,Ge)的结构、电学性质和光学性质。首先,基于GGA-PBE和GGA-PBEsol方法获得稳定的材料结构。其次,基于GGA-PBE和GGA-BLYP两种密度泛函方法分析了材料的带隙,并且通过改变材料的晶格常数,模拟材料产生的应变,对比发现材料的带隙随着晶格常数的增加而增加。此外,在超胞CsPbI_(3)中少量掺杂Ge,发现材料的带隙会缩小0.7%到3.8%。最后,从光吸收系数可以看出,CsPbI_(3)和CsGeI_(3)的光吸收系数都接近6×10^(5)cm^(-1),但是前者的吸收峰值位于350 nm附近,后者位于410 nm附近,而CsSnI_(3)的光吸收系数接近4.75×10^(5)cm^(-1),吸收峰位于350 nm附近。The structure,electronic and optical properties of inorganic perovskite materials CsBI_(3)(B=Pb,Sn,Ge)are analyzed based on the first principle by Siesta software.First,a stable material structure is obtained using the GGA-PBE and GGA-PBEsol methods.Then,the bandgap of the material is analyzed based on two density functional methods GGAPBE and GGA-BLYP.This work simulates the material strain by changing the lattice constant of the material,showing that the bandgap increases with an increase in the lattice constant.Moreover,doping with Ge can decrease the bandgap of supercell CsPbI_(3).When doped with low-concentration Ge,the band gap of the material was found to reduce by 0.7%to 3.8%.Finally,from the absorption spectrum,it can be seen that the absorption coefficients of CsPbI_(3) and CsGeI_(3) are close to 6×10^(5) cm^(-1),and the absorption peak of CsPbI_(3) is approximately 350 nm and that of CsGeI_(3) is approximately 410 nm.However,the absorption coefficient of CsSnI_(3) is close to 4.75×10^(5) cm^(-1),and the absorption peak is approximately 350 nm.

关 键 词：材料 全无机钙钛矿 带隙 Ge掺杂 SIESTA GGA-BLYP 

分 类 号：P578.491[天文地球—矿物学]