Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6

	Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6
	Sun, Lei 1; Deng, Wei-Qiao 1; Lu, Rui-Feng 3; Wang, Tian-Jun 1; Hao, Qun-Qing 1,2; Cheng, Peng-Fei 1,2; Jiang, Lei 1; Yang, Rui-Xia 1; Wu, Tao 3; Li, Ya-Juan 1,2
刊名	RSC ADVANCES
	2017
卷号	7 期号:56 页码:35175-35180
英文摘要	A mixed metal organic-inorganic perovskite (CH3NH3)(2)AgSbI6 was developed in which pairs of the Pb(II) atoms in traditional CH3NH3PbI3 perovskite are replaced by Sb(III)/Ag(I) aliovalent units. We used density functional theory (DFT) calculations (the GLLB-SC method) with spin-orbit coupling corrections to predict the optical band gap of the most stable MA(2)AgSbI(6) structure (2.00 eV). The results suggest that it is a promising light absorber. We then synthesized the double perovskite MA(2)AgSbI(6) and confirmed its structure using X-ray diffraction (XRD). The optical band gap (1.93 eV) is in good agreement with the DFT calculations. The band positions of the material (vs. vacuum) are provided for future uses such as achieving the precise energy level alignments for potential photovoltaic applications. This perovskite material exhibits excellent stability in ambient air.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	STRUCTURAL PHASE-TRANSITIONS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; SOLAR-CELLS ; PHOTOVOLTAIC APPLICATIONS ; SINGLE-CRYSTALS ; STABILITY ; PERFORMANCE ; EFFICIENCY ; (CH3NH3)3SB2I9
收录类别	SCI
语种	英语
WOS记录号	WOS:000405811400030
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/151903]
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
作者单位	1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China 3.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Sun, Lei,Deng, Wei-Qiao,Lu, Rui-Feng,et al. Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6[J]. RSC ADVANCES,2017,7(56):35175-35180.
APA	Sun, Lei.,Deng, Wei-Qiao.,Lu, Rui-Feng.,Wang, Tian-Jun.,Hao, Qun-Qing.,...&Li, Ya-Juan.(2017).Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6.RSC ADVANCES,7(56),35175-35180.
MLA	Sun, Lei,et al."Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6".RSC ADVANCES 7.56(2017):35175-35180.