Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH3NH3PbI3 perovskite: a time-domain ab initio study

• Published in: Chemical science (Cambridge) Vol. 10; no. 43; pp. 10079 - 10088
• Main Authors: He, Jinlu, Wei-Hai, Fang, Long, Run
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 21.11.2019
• Subjects: Acceleration; Anions; Chemical bonds; Chemistry; Conduction bands; Coupling (molecular); Deceleration; Density functional theory; Electron recombination; Free electrons; Hole traps; Iodine; Molecular dynamics; Optoelectronic devices; Organic chemistry; Oxidation; Oxygen; Passivity; Photoexcitation; Photovoltaic cells; Reaction kinetics; Simulation; Solar cells; Time domain analysis; Trapping; Trimers; Valence

Understanding nonradiative charge recombination mechanisms is a prerequisite for advancing perovskite solar cells. By performing time-domain density functional theory combined with nonadiabatic (NA) molecular dynamics simulations, we show that electron–hole recombination in perovskites strongly depe...