Shuxia Tao

A Unified Microscopic Picture of Cation and Anion Migration in MAPbI3

Abstract Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We employ molecular dynamics, bas...

Anisotropic Defect Diffusion in Layered CsPbBr x I3– x Perovskites

Abstract Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in CsPbBrxI3–x perovskites, focusing on how defect mobility...