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General trends for the effect of ionic substitution on the band gap of MAPbX3
Qiu, Dechun1,2; Huang, Fuqiang1,2; Li, Shenggang2,3; Mi, Qixi2,3
2017
Source PublicationSolid State Communications
ISSN00381098
Volume264Pages:35-38
AbstractPerovskites are diverse materials to explore for advanced functional applications, but experimental or computational characterization of individual perovskite compositions is inefficient considering nearly endless possible combinations of the constituent ions. We analyze the band edges of a semiconducting perovskite by constructing electronic wavefunctions based on orbital symmetries, and then extract such information as electron wavevectors, band-edge transition, and chemical bonding. Using MAPbX3(MA = methylammonium; X = Br, I), CsCdBr3, CsCaBr3, and TMASn(N3)3(TMA = tetramethylammonium) as prototypical perovskites, we propose a set of trends on whether ionic substitution changes MAPbX3from a direct band gap to an indirect one. Compositions containing an s2metal cation and a (pseudo)halide are found to exhibit a direct band gap as MAPbX3does. The broad applicability of these trends, verified by an extensive range of perovskite compositions, indicates that pseudohalide perovskites should be explored for novel functional materials, and that substitution of Pb2+in MAPbI3by non-s2metal cations will probably deteriorate the optoelectronic properties of MAPbI3. © 2017 Elsevier Ltd
DOI10.1016/j.ssc.2017.07.015
EI Accession Number20173103994591
EI KeywordsEnergy gap
EI Classification Number482.2 Minerals - 801.4 Physical Chemistry - 804 Chemical Products Generally - 951 Materials Science
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/25457
Collection中国科学院上海硅酸盐研究所
Affiliation1.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai; 200050, China;
2.School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China;
3.CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai; 201203, China
Recommended Citation
GB/T 7714
Qiu, Dechun,Huang, Fuqiang,Li, Shenggang,et al. General trends for the effect of ionic substitution on the band gap of MAPbX3[J]. Solid State Communications,2017,264:35-38.
APA Qiu, Dechun,Huang, Fuqiang,Li, Shenggang,&Mi, Qixi.(2017).General trends for the effect of ionic substitution on the band gap of MAPbX3.Solid State Communications,264,35-38.
MLA Qiu, Dechun,et al."General trends for the effect of ionic substitution on the band gap of MAPbX3".Solid State Communications 264(2017):35-38.
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