Structural Stabilities and Electronic Properties of High-Angle Grain   Boundaries in Perovskite Cesium Lead Halides

doi:10.1021/acs.jpcc.6b11434

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	Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides
	Guo, Yaguang ; Wang, Qian ; Saidi, Wissam A.
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017
关键词	AUGMENTED-WAVE METHOD SOLAR-CELLS OPTICAL-PROPERTIES NANOCRYSTALS LIGHT PHOTOVOLTAICS PERFORMANCE CH3NH3PBI3 SIGMA-3 LENGTHS
DOI	10.1021/acs.jpcc.6b11434
英文摘要	Organometal trihalide perovskites are emerging as very promising photovoltaic materials, which is rivaling that of single crystal silicon solar cells despite their polycrystalline nature with relatively high density of grain boundaries (GBs). There is a lack of understanding of the effects of GBs on halide perovskites as their presence in silicon and other photovoltaic materials is generally detrimental to their photovoltaic properties. Using first-principles calculations, we systematically investigate the geometric structures of high-angle tilt GBs in halide perovskites CsPbX3 (X = Cl, Br, and I) starting from the coincidence site lattice model and refining using crystal shifts and lattice expansion. Electronic density of states calculations reveal that GBs in halides perovskites do not generate midgap states because Of the large distance between the unsaturated atoms and the atomic reconstructions in the GB region. However, we show that the GBs can induce different very shallow states near the valence band edge that can hinder hole diffusion. We further extend the results to MAPbI(3) GBs and also show their benign, effect on optoelectronic properties.; National Natural Science Foundation of China [NSFC-51471004]; Doctoral Program of Higher Education of China [20130001110033]; department of Mechanical Engineering and Materials Science at the University of Pittsburgh; National Science Foundation [NSF OCI-1053575]; Graduate School of Peking University; SCI(E); ARTICLE; 3; 1715-1722; 121
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/475593]
专题	工学院
推荐引用方式 GB/T 7714	Guo, Yaguang,Wang, Qian,Saidi, Wissam A.. Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017.
APA	Guo, Yaguang,Wang, Qian,&Saidi, Wissam A..(2017).Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides.JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Guo, Yaguang,et al."Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides".JOURNAL OF PHYSICAL CHEMISTRY C (2017).