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题名: Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6
作者: Li, Ya-Juan1, 2;  Wu, Tao3;  Sun, Lei1;  Yang, Rui-Xia1;  Jiang, Lei1;  Cheng, Peng-Fei1, 2;  Hao, Qun-Qing1, 2;  Wang, Tian-Jun1;  Lu, Rui-Feng3;  Deng, Wei-Qiao1
刊名: RSC ADVANCES
发表日期: 2017
DOI: 10.1039/c7ra06130g
卷: 7, 期:56, 页:35175-35180
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: STRUCTURAL PHASE-TRANSITIONS ;  TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  SOLAR-CELLS ;  PHOTOVOLTAIC APPLICATIONS ;  SINGLE-CRYSTALS ;  STABILITY ;  PERFORMANCE ;  EFFICIENCY ;  (CH3NH3)3SB2I9
语种: 英语
WOS记录号: WOS:000405811400030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151903
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Li, Ya-Juan,Wu, Tao,Sun, Lei,et al. Lead-free and stable antimony-silver-halide double perovskite (CH3NH3)(2)AgSbI6[J]. RSC ADVANCES,2017,7(56):35175-35180.
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