Investigation of electronic and optical properties of novel graphene-like GeS2 monolayer by density function theory

Alborznia, H R; Mohammadi, S T

doi:10.47176/ijpr.20.2.35991

Investigation of electronic and optical properties of novel graphene-like GeS2 monolayer by density function theory

Document Type : Original Article

Authors

H R Alborznia ¹

S T Mohammadi ²

¹ 1. Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran 2. Department of Physics, Center of Basic Science, Khatam ol-Anbia (PBU) University, Tehran, Iran

² 2. Department of Physics, Center of Basic Science, Khatam ol-Anbia (PBU) University, Tehran, Iran

https://doi.org/10.47176/ijpr.20.2.35991

Abstract

Electronic and optical properties of pentagonal GeS₂ monolayer are investigated by ﬁrst principles calculations in the framework of the density functional theory. The stability of the nanostructure is confirmed by cohesive energy calculation, as well as phonon dispersion calculation. The electronic properties simulation indicates that GeS2 monolayer is an indirect band gap semiconductor with a band gap of about 0.9 eV. Furthermore, the optical properties investigation reveals that the material exhibits a very low absorption and reflectivity in visible region of the electromagnetic spectrum. However, it has a considerable absorption and reflectivity in the ultra violet region. The results of this study, therefore, suggest that the considered structure has a good potential application in the new generation of opto-electronic devices, especially as a UV protection layer.

Keywords

graphene-like structures

density functional theory

GeS2 monolayer

electrical properties

optical properties

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