硒化锑空穴迁移率的第一性原理研究OA

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.