Cs阳离子掺杂对CH_(3)NH_(3)PbI_(3)钙钛矿电子性质的影响研究  

Effect of Cs cation doping on electronic properties of CH_(3)NH_(3)PbI_(3) perovskite

作　　者：张平丽 ZHANG Ping-Li(College of Physics,Jilin Normal University,Siping 136000,China)

机构地区：[1]吉林师范大学物理学院,四平136000

出　　处：《原子与分子物理学报》2025年第6期174-182,共9页Journal of Atomic and Molecular Physics

基　　金：吉林省科技发展计划项目(YDZJ202201ZYTS319);吉林省教育厅科学技术项目(JJKH20230491KJ)。

摘　　要：有机-无机杂化钙钛矿太阳能电池被报道具有极高的功率转换效率,是下一代太阳能电池材料有希望的候选者,但其化学性质极不稳定,在高温高湿条件下易分解.本研究采用无机Cs阳离子取代CH_(3)NH_(3)PbI_(3)结构中的CH_(3)NH_(3)有机阳离子,利用第一性原理密度泛函理论,计算了未掺杂CH_(3)NH_(3)PbI_(3)钙钛矿和Cs阳离子掺杂钙钛矿的电子性质.结果表明,适当比例的Cs阳离子掺杂能够增强Pb-I的相互作用力,且Cs阳离子掺杂并未改变钙钛矿直接半导体的属性.Cs阳离子与Pb-I框架之间强的共价相互作用,导致Cs阳离子掺杂钙钛矿具有更加稳定的晶体结构.这项工作阐明了Cs阳离子掺杂钙钛矿材料高稳定性的潜在机理,可以为将来设计高效稳定的钙钛矿光伏材料提供一定的理论依据.Organic-inorganic hybrid perovskite solar cells have been reported to have extremely high power conversion efficiency and are promising candidates for the next generation of solar cell materials,but their chemical properties are extremely unstable and easy to decompose under high temperature and humidity conditions.In this study,CH_(3)NH_(3)organic cations were replaced by inorganic Cs cations in CH_(3)NH_(3)PbI_(3)structure.The electronic properties of undoped CH_(3)NH_(3)PbI_(3)perovskite and Cs cation-doped perovskite were calculated by using first-principles density functional theory.The results show that appropriate cationic doping can enhance the Pb-I interaction force,and the cationic doping does not change the properties of perovskite direct semiconductor.The strong covalent interaction between Cs cations and Pb-I framework results in a more stable crystal structure of Cs cation-doped perovskite.This work elucidates the potential mechanism of the high stability of Cs cation-doped perovskite materials,and can provide a theoretical basis for the design of efficient and stable perovskite photovoltaic materials in the future.

关 键 词：钙钛矿 Cs阳离子掺杂 能带结构 态密度 

分 类 号：O471.5[理学—半导体物理]