High throughput calculation on mobility of inorganic halide perovskite
Cubic halide perovskites,with their low fabrication cost,moderate band gap,and high mobility,offer the potential for efficient solar cell production.In the face of the uncertainty of electric transport properties in experimental measurement,it is necessary to predict the upper limit of mobility that they theoretically achieve.In this study,the maximum mobility of cubic perovskites was efficiently predicted using the polar optical phonon empirical model.By conducting a high-throughput screening of 189 ABX3 configurations of inorganic halide perovskites,materials with high structural stability and mobility were identified.Firstly,stable cubic perovskites were selected by calculating the tolerance factor and decomposition energy.Then,the electronic and hole mobilities of 51 cubic ABX3 configurations were calculated using the polar optical phonon model.Through the screening process,the cubic perovskite with the highest mobility under strain was identified.It was found that after applying a biaxial compressive strain of 2％,KPbI3 exhibited an exceptional in-plane electron mobility of μ=704 cm2V-1 s-1,indicating excellent electron transport performance.
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维普
