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题名: First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application
作者: Jiang, Lei1;  Wu, Tao1, 2;  Sun, Lei1;  Li, Ya-Juan1, 3;  Li, Ai-Long3, 4;  Lu, Rui-Feng2;  Zou, Kun5;  Deng, Wei-Qiao1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2017-11-09
DOI: 10.1021/acs.jpcc.7b04685
卷: 121, 期:44, 页:24359-24364
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Although organo-halide lead perovskite solar cells have achieved outstanding photovoltaic performance in recent years, environmental concern about lead pollutant limits its large-scale commercialization. To address lead-free organo-halide perovskite materials, here we report first-principles screening of different perovskite materials MAXI(3) with consideration of all possible (27 in total) divalent metal ions. Ten kinds of perovskite structures are obtained with a nonzero bandgap, and the others are metallic. Among them, five kinds of perovskite materials (MAXI(3): X = Pb, Sn, Ge, Cd, Be) have appropriate bandgaps as the light-absorbing material in solar cells, in which MACdI(3) and MABeI(3) are reported for the first time. Various corresponding experiments have been carried out to confirm our theoretical predictions.
关键词[WOS]: ORGANOMETAL HALIDE PEROVSKITES ;  TOTAL-ENERGY CALCULATIONS ;  HYBRID SOLAR-CELLS ;  WAVE BASIS-SET ;  ELECTRONIC-PROPERTIES ;  SEMICONDUCTORS ;  PERFORMANCE ;  CH3NH3PBI3 ;  APPROXIMATION ;  SUBSTITUTION
语种: 英语
WOS记录号: WOS:000415140400001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149773
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 Natl Lab Clean Energy, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
5.China Three Gorges Univ, Coll Biol & Pharm, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Peoples R China

Recommended Citation:
Jiang, Lei,Wu, Tao,Sun, Lei,et al. First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(44):24359-24364.
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