Influence of intrinsic defects on the structure and dynamics of the mixed Pb–Sn perovskite: first-principles DFT and NAMD simulations
Qi Liu, Akang Li, Weibin Chu, Oleg V. Prezhdo, WanZhen Liang
Abstract
The mixed tin (Sn) and lead (Pb) perovskite compositions have shown great potential in perovskite photovoltaic devices due to the significantly enhanced material stability and prolonged carrier lifetime, compared to the pure Sn halide perovskites.
Topics & Concepts
Perovskite (structure)HalideMaterials scienceTinChemical physicsMolecular dynamicsStability (learning theory)Chemical engineeringCrystallographyChemistryInorganic chemistryComputational chemistryMetallurgyComputer scienceEngineeringMachine learningPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsConducting polymers and applications