人工晶体学报2026，Vol.55Issue(4)：627-633,7.DOI:10.16553/j.cnki.issn1000-985x.2025.0243
硒化锑空穴迁移率的第一性原理研究
First-Principles Study on Hole Mobility in Antimony Selenide
摘要
Abstract
Antimony selenide(Sb2Se3)is a promising photovoltaic thin-film material,owing to its abundant reserves,non-toxicity,and good stability.Despite substantial advances in its power conversion efficiency,the underlying carrier transport mechanism—particularly the key scattering processes that limit the hole mobility—remains unclear.To address this,first-principles density functional theory(DFT)combined with Boltzmann transport theory was used to quantitatively evaluate the contributions of acoustic deformation potential(ADP),ionized impurity(IMP),and polar optical phonon(POP)scattering to Sb2Se3 hole mobility.The calculated room-temperature hole mobility is 42.8 cm2·V-1·s-1.The results show that POP scattering dominated the limitation of hole mobility over a temperature range of 105～650 K.The mobility exhibits distinct anisotropy along the three principal crystallographic directions(x,y and z),with the highest mobility in the y-axis direction and the lowest in the z-axis direction.It is also found that at low carrier concentrations,the hole mobility remains essentially unchanged as carrier concentration increases;at high carrier concentrations,the hole mobility decreases as carrier concentration increases.This work clarifies the dominant factors restricting the hole mobility of Sb2Se3 and offers a theoretical foundation for further performance optimization.关键词
硒化锑/太阳电池/散射机制/空穴迁移率/第一性原理/密度泛函理论/玻尔兹曼输运理论Key words
Sb2Se3/solar cell/scattering mechanism/hole mobility/first principle/density functional theory/Boltzmann transport theory分类
数理科学引用本文复制引用
张冷,黄佳健,申辉,吴孔平..硒化锑空穴迁移率的第一性原理研究[J].人工晶体学报,2026,55(4):627-633,7.基金项目
国家自然科学基金(61904071) （61904071）
2023年江苏省高校青蓝工程培养对象项目 （）
