General trends for the effect of ionic substitution on the band gap of MAPbX(3)

doi:10.1016/j.ssc.2017.07.015

	General trends for the effect of ionic substitution on the band gap of MAPbX(3)
	Qiu, Dechun1,2 ; Huang, Fuqiang1,2 ; Li, Shenggang2,3 ; Mi, Qixi2,3
	2017-09
发表期刊	SOLID STATE COMMUNICATIONS (IF:2.1[JCR-2023],1.9[5-Year])
ISSN	0038-1098
卷号	264 页码:35-38
发表状态	已发表
DOI	10.1016/j.ssc.2017.07.015
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 MAPbX(3) (MA = methylammonium; X = Br, I), CsCdBr3, CsCaBr3, and TMASn(N-3)(3) (TMA = tetramethylammonium) as prototypical perovskites, we propose a set of trends on whether ionic substitution changes MAPbX(3) from a direct band gap to an indirect one. Compositions containing an s(2) metal cation and a (pseudo) halide are found to exhibit a direct band gap as MAPbX(3) does. 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 MAPbI(3) by non-s(2) metal cations will probably deteriorate the optoelectronic properties of MAPbI(3).
关键词	Semiconductors Elemental composition Perovskites Electronic band structure
收录类别	SCI ; EI
语种	英语
资助项目	National Science Foundation of China[21403141]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000410843900008
出版者	PERGAMON-ELSEVIER SCIENCE LTD
EI入藏号	20173103994591
EI主题词	Characterization ; Chemical analysis ; Chemical bonds ; Energy gap ; Functional materials ; Lead ; Metal halides ; Positive ions
EI分类号	Minerals:482.2 ; Lead and Alloys:546.1 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Materials Science:951
WOS关键词	PEROVSKITE SOLAR-CELLS ; ELECTRONIC-STRUCTURE ; HYBRID PEROVSKITES ; OPTICAL-PROPERTIES ; HALIDE ; HALOGEN ; SEMICONDUCTORS
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/2829
专题	物质科学与技术学院物质科学与技术学院_特聘教授组_李圣刚组物质科学与技术学院_PI研究组_米启兮组物质科学与技术学院_特聘教授组_黄富强组物质科学与技术学院_硕士生
通讯作者	Mi, Qixi
作者单位	1.Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China 2.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 3.Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, Shanghai 201203, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
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 MAPbX(3)[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 MAPbX(3).SOLID STATE COMMUNICATIONS,264,35-38.
MLA	Qiu, Dechun,et al."General trends for the effect of ionic substitution on the band gap of MAPbX(3)".SOLID STATE COMMUNICATIONS 264(2017):35-38.