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

被引：45
|
作者：
Jing, Huijuan [2 ]
Sa, Rongjian [1 ]
Xu, Ge [3 ]
机构：
[1] Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
[3] Minjiang Univ, Fujian Prov Key Lab Informat Proc & Intelligent C, Coll Comp & Control Engn, Fuzhou 350108, Fujian, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 732卷
关键词：
Hydrostatic strain; CsPbI3; Electronic properties; Mechanical properties; First-principles calculations; LEAD HALIDE PEROVSKITES; VISIBLE-LIGHT RESPONSE; HYBRID PEROVSKITES; PHASE; AMORPHIZATION; EFFICIENCY; TRIHALIDE; TRANSPORT; SINGLE; CESIUM;
D O I：
10.1016/j.cplett.2019.136642
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
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页数：4
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