Strain-tunable electronic,elastic, and optical properties of CaI2 monolayer: first-principles study |
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| Authors: | Xiao-Fang Chen Li Wang Qi-Feng Chen |
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| Affiliation: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, People’s Republic of China;2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, People’s Republic of China |
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| Abstract: | ABSTRACT 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%. |
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| Keywords: | Monolayer CaI2 electronic structure elastic property optical property biaxial strain |
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