SIC OpenIR
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
发表期刊Solid State Communications
ISSN00381098
卷号264页码:35-38
摘要Perovskites 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入藏号20173103994591
EI主题词Energy gap
EI分类号482.2 Minerals - 801.4 Physical Chemistry - 804 Chemical Products Generally - 951 Materials Science
引用统计
文献类型期刊论文
条目标识符http://ir.sic.ac.cn/handle/331005/25457
专题中国科学院上海硅酸盐研究所
作者单位1.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
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Qiu, Dechun]的文章
[Huang, Fuqiang]的文章
[Li, Shenggang]的文章
百度学术
百度学术中相似的文章
[Qiu, Dechun]的文章
[Huang, Fuqiang]的文章
[Li, Shenggang]的文章
必应学术
必应学术中相似的文章
[Qiu, Dechun]的文章
[Huang, Fuqiang]的文章
[Li, Shenggang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。