Strain-tunable electronic, elastic, and optical properties of CaI2 monolayer: first-principles study

被引：6
|
作者：
Chen, Xiao-Fang [1 ]
Wang, Li [1 ]
Zeng, Zhao-Yi [2 ]
Chen, Xiang-Rong [1 ]
Chen, Qi-Feng [3 ]
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China
[3] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang, Sichuan, Peoples R China
来源：
PHILOSOPHICAL MAGAZINE | 2020年 / 100卷 / 15期
基金：
中国国家自然科学基金;
关键词：
Monolayer CaI2; electronic structure; elastic property; optical property; biaxial strain; TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; DIIODIDE; IODIDE;
D O I：
10.1080/14786435.2020.1752407
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The effects of biaxial strain on the electronic structure and the elastic and optical properties of monolayer CaI2 were studied using first-principles calculations. The two-dimensional (2D) equation of state for monolayer CaI2 as fit in a relative area of 80-120% is more accurate. The band gap can be tuned under strain and reached a maximum at a tensile strain of 4%. Under compressive strains, the absorption spectrum showed a significant red shift at higher strains. The static reflectance and static refractive index decreased in the strain range of -10% to 10%.
引用
收藏
页码：1982 / 2000
页数：19
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