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.

引用

页数：4

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