First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application

	First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application
	Sun, Lei 3; Wu, Tao 1,3; Jiang, Lei 3; Deng, Wei-Qiao 3; Zou, Kun 4; Lu, Rui-Feng 1; Li, Ai-Long 2,5; Li, Ya-Juan 3,5
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017-11-09
卷号	121 期号:44 页码:24359-24364
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.
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
关键词[WOS]	ORGANOMETAL HALIDE PEROVSKITES ; TOTAL-ENERGY CALCULATIONS ; HYBRID SOLAR-CELLS ; WAVE BASIS-SET ; ELECTRONIC-PROPERTIES ; SEMICONDUCTORS ; PERFORMANCE ; CH3NH3PBI3 ; APPROXIMATION ; SUBSTITUTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000415140400001
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/149710]
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.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China 2.Chinese Acad Sci, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 3.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 4.China Three Gorges Univ, Coll Biol & Pharm, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Peoples R China 5.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Sun, Lei,Wu, Tao,Jiang, 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.
APA	Sun, Lei.,Wu, Tao.,Jiang, Lei.,Deng, Wei-Qiao.,Zou, Kun.,...&Li, Ya-Juan.(2017).First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application.JOURNAL OF PHYSICAL CHEMISTRY C,121(44),24359-24364.
MLA	Sun, Lei,et al."First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application".JOURNAL OF PHYSICAL CHEMISTRY C 121.44(2017):24359-24364.