Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study

doi:10.1016/j.cplett.2019.136642

	Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study
	Jing, Huijuan 1; Sa, Rongjian 2; Xu, Ge 3
刊名	CHEMICAL PHYSICS LETTERS
	2019-10-01
卷号	732 页码:4
关键词	Hydrostatic strain CsPbI3 Electronic properties Mechanical properties First-principles calculations
ISSN号	0009-2614
DOI	10.1016/j.cplett.2019.136642
通讯作者	Sa, Rongjian(rjsa@mju.edu.cn) ; Xu, Ge(xuge@pku.edu.cn)
英文摘要	In this study, the effect of hydrostatic strain on the structural, electronic and optical properties of CsPbI3 was investigated by using first-principles calculations. The calculated results show that the band gap of CsPbI3 can be tuned from 1.03 to 2.14 eV when the strain ranges from - 5% to 5%. A suitable band gap (1.34 eV) of CsPbI3 can be obtained under a strain of -3% (1.40 GPa). The calculated elastic constants further imply that this compound is stable under the abovementioned condition. Moreover, bandgap narrowing leads to the stronger optical absorption in the visible light region.
资助项目	Department of Fujian Science and Technology[2018N2001] ; Program for Innovative Research Team in Science and Technology in Fujian Province University[2018N2001] ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University)[MJUKF-IPIC201912] ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment[SKLPEE-KF201813]
WOS关键词	LEAD HALIDE PEROVSKITES ; VISIBLE-LIGHT RESPONSE ; HYBRID PEROVSKITES ; PHASE ; AMORPHIZATION ; EFFICIENCY ; TRIHALIDE ; TRANSPORT ; SINGLE ; CESIUM
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000483920300035
资助机构	Department of Fujian Science and Technology ; Department of Fujian Science and Technology ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Department of Fujian Science and Technology ; Department of Fujian Science and Technology ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Department of Fujian Science and Technology ; Department of Fujian Science and Technology ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Department of Fujian Science and Technology ; Department of Fujian Science and Technology ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Program for Innovative Research Team in Science and Technology in Fujian Province University ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Fujian Provincial Key Laboratory of Information Processing and Intelligent Control (Minjiang University) ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment ; Open Project Program of the State Key Laboratory of Photocatalysis on Energy and Environment
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/172981]
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
通讯作者	Sa, Rongjian; Xu, Ge
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China 3.Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Coll Comp & Control Engn, Fuzhou 350108, Fujian, Peoples R China
推荐引用方式 GB/T 7714	Jing, Huijuan,Sa, Rongjian,Xu, Ge. Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study[J]. CHEMICAL PHYSICS LETTERS,2019,732:4.
APA	Jing, Huijuan,Sa, Rongjian,&Xu, Ge.(2019).Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study.CHEMICAL PHYSICS LETTERS,732,4.
MLA	Jing, Huijuan,et al."Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study".CHEMICAL PHYSICS LETTERS 732(2019):4.