Exploring the mobility of CsPbX3(X=Cl,Br,I)based on empirical models
SHI Libin
LYU Shuhan
CHEN Yuanyuan
Abstract：Halide orthorhombic perovskite CsPbX3(X=Cl,Br,I)has received much attention for its excellent photoelectric properties.In order to investigate its electrical transport properties,the longitudinal acoustic phonon(LAP)and polar optical phonon(POP)models are used to predict its carrier mobility.The results obtained by POP model are lower than those obtained by LAP model and in agreement with the experimental values,which indicates that POPs are the main scattering source.Moreover,the carrier mobility of orthorhombic CsPbX3 shows significant anisotropic behavior,in which CsPbI3 has the highest mobility in the z direction,reaching 125 cm2·V-1·s-1.It is found that the top of the valence band is mainly determined by the p orbital of the halogen atom and the bottom of the conduction band is mainly determined by the p orbital of the Pb atom.In addition,the phonon dispersion curve of CsPbX3 is calculated by first principles,and its kinetic stability is verified.
Keywords：density functional theoryempirical modelorthorhombic perovskitemobility
Publication Date：2025-09-15
Online Publishing Date：2025-12-22(First online date of this platform, not the publication date of the document)
Pages：7( 207-213 )