First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites

doi:10.1021/acs.jpcc.8b02448

	First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites
	Deng, Weigiao 1; Mao, Xin 1,2; Sun, Lei 1; Wu, Tao 1; Chu, Tianshu 1; Han, Keli 1,3
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2018-04-12
卷号	122 期号:14 页码:7670-7675
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.8b02448
文献子类	Article
英文摘要	In order to address an all-inorganic halide lead-free perovskite for potential photovoltaic applications, we carried out first-principles calculations of bandgaps of 260 all inorganic halide perovskites belonging to the class ABX(3), with A = Li, Na, K, Rb, Cs, B = Pb, Sn, and Ge, and X = F, Cl, Br, I. Three most common crystal symmetries were chosen, including cubic, tetragonal, and two orthorhombic phases. The bandgap exhibited increase with the decreasing of the anions radius (I, Br, Cl, F) and lowering the symmetry of the structures. With consideration of multiple factors forming perovskites, we reported three all-inorganic lead-free halides perovskites including cubic-KSnCl3, cubic-RbSnCl3, and trigonal-NaGeBr3 as candidates with desirable bandgap (1.24-1.44 eV) for photovoltaic applications.
WOS关键词	SOLAR-CELLS ; HALIDE PEROVSKITES ; PHOTOVOLTAIC APPLICATIONS ; BAND-GAP ; EFFICIENT ; LAYERS ; APPROXIMATION ; PERFORMANCE ; TRIHALIDE ; EXCHANGE
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000430255900013
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169074]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Deng, Weigiao; Han, Keli
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266000, Peoples R China
推荐引用方式 GB/T 7714	Deng, Weigiao,Mao, Xin,Sun, Lei,et al. First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(14):7670-7675.
APA	Deng, Weigiao,Mao, Xin,Sun, Lei,Wu, Tao,Chu, Tianshu,&Han, Keli.(2018).First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites.JOURNAL OF PHYSICAL CHEMISTRY C,122(14),7670-7675.
MLA	Deng, Weigiao,et al."First-Principles Screening of All-Inorganic Lead-Free ABX(3) Perovskites".JOURNAL OF PHYSICAL CHEMISTRY C 122.14(2018):7670-7675.