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 - He, Jinlu; Wei-Hai, Fang; Long, Run (Chemical science (Cambridge), 2019)
Keywords: 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