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First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application
Jiang, Lei1; Wu, Tao1,2; Sun, Lei1; Li, Ya-Juan1,3; Li, Ai-Long3,4; Lu, Rui-Feng2; Zou, Kun5; Deng, Wei-Qiao1
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2017-11-09
DOI10.1021/acs.jpcc.7b04685
Volume121Issue:44Pages:24359-24364
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordORGANOMETAL HALIDE PEROVSKITES ; TOTAL-ENERGY CALCULATIONS ; HYBRID SOLAR-CELLS ; WAVE BASIS-SET ; ELECTRONIC-PROPERTIES ; SEMICONDUCTORS ; PERFORMANCE ; CH3NH3PBI3 ; APPROXIMATION ; SUBSTITUTION
AbstractAlthough 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.
Language英语
WOS IDWOS:000415140400001
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149773
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Jiang, Lei.,Wu, Tao.,Sun, Lei.,Li, Ya-Juan.,Li, Ai-Long.,...&Deng, Wei-Qiao.(2017).First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application.JOURNAL OF PHYSICAL CHEMISTRY C,121(44),24359-24364.
MLA Jiang, 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.
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