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DOI	10.1039/c7ee01981e
	Origin of low electron-hole recombination rate in metal halide perovskites
	Ambrosio F.; Wiktor J.; De Angelis F.; Pasquarello A.
发表日期	2018
ISSN	17545692
起始页码	101
结束页码	105
卷号	11 期号:1
英文摘要	To address the slow recombination of photogenerated charges in tetragonal CH3NH3PbI3, the evolution of extra electrons and holes is simulated through advanced ab initio molecular dynamics. We show that the localization of the charge carriers and their hopping from one polaronic state to another occur on a subpicosecond time scale. The localization, attended by weak bond contractions and elongations in the inorganic sublattice, is induced by thermal vibrations and only moderately perturbed by the disordered field generated by the organic cations. The simultaneous simulation of extra electrons and holes shows that they preferentially localize in spatially distinct regions. As determined by the overlap between the electron and hole wave functions, the probability of radiative bimolecular recombination is lowered by two orders of magnitude compared with that of optical generation. The separate polaronic localization of electrons and holes emerges as the key feature for achieving exceptional photovoltaic properties. © The Royal Society of Chemistry.
英文关键词	Metal halides; Molecular dynamics; Wave functions; Ab initio molecular dynamics; Bimolecular recombination; Electron hole recombination rate; Electrons and holes; Orders of magnitude; Photogenerated charge; Photovoltaic property; Subpicosecond time scale; Electrons; electron; halide; magnitude; perovskite; photovoltaic system; probability; simulation; timescale
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190339
作者单位	Simulation À l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015, Switzerland; Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, Perugia, I-06123, Italy; D3-Computation, Istituto Italiano di Tencologia, Via Morego 30, Genova, Italy
推荐引用方式 GB/T 7714	Ambrosio F.,Wiktor J.,De Angelis F.,et al. Origin of low electron-hole recombination rate in metal halide perovskites[J],2018,11(1).
APA	Ambrosio F.,Wiktor J.,De Angelis F.,&Pasquarello A..(2018).Origin of low electron-hole recombination rate in metal halide perovskites.Energy & Environmental Science,11(1).
MLA	Ambrosio F.,et al."Origin of low electron-hole recombination rate in metal halide perovskites".Energy & Environmental Science 11.1(2018).