Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study
文献类型：期刊论文
| 作者 | Jing, Huijuan1; Sa, Rongjian2; Xu, Ge3 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 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. |
| WOS关键词 | LEAD HALIDE PEROVSKITES ; VISIBLE-LIGHT RESPONSE ; HYBRID PEROVSKITES ; PHASE ; AMORPHIZATION ; EFFICIENCY ; TRIHALIDE ; TRANSPORT ; SINGLE ; CESIUM |
| 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研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000483920300035 |
| 出版者 | ELSEVIER |
| 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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