Theoretical investigation of sulfur impurity on the structural, electronic and optical properties of C3N monolayer

Cholaki, Erfan; Arghavani Nia, Borhan; Mohammadi, Robab; Ajdari, Beheshteh

doi:10.22034/crl.2024.474907.1413

Theoretical investigation of sulfur impurity on the structural, electronic and optical properties of C3N monolayer

Document Type : Research Article

Authors

Erfan Cholaki ¹

Borhan Arghavani Nia ²

Robab Mohammadi ³

Beheshteh Ajdari ⁴

¹ Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

² Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran Kermanshah, IRAN

³ Department of Chemistry, Payame Noor University, PO box 19395-3697, Iran

⁴ 3Department of Analytical Chemistry, Faculty of Chemistry and Petroleum Sciences, Bu-Ali Sina University, Hamedan, 6517838695, Iran

https://doi.org/10.22034/crl.2024.474907.1413

Abstract

In this article, structural, electronic and optical properties of monolayer doped with sulfur atom were investigated using density functional theory with WIEN2k computational code. The study of the electronic properties reveals that by replacing the sulfur atom with the nitrogen atom, the nature of the pure monolayer structure changes from semiconductor to metal. The examination of the optical properties in both x and z directions demonstrates the optical anisotropy of this structure. Due to the difference in the energy levels of the orbitals and the large size of the sulfur atom compared to the carbon and nitrogen atoms in the C3N structure, this atom acts as a disturbance factor causing a decrease in the degeneracy of the energy levels, so there is no sharp peaks corresponding to degeneracy transition in this structure.

Graphical Abstract