Investigation of electronic and optical properties of PbO-Î± monolayer under uniaxial and biaxial strain

Masihi, Amin; Safa, Mina

doi:10.61882/jmrph.8.1.1

Investigation of electronic and optical properties of PbO-Î± monolayer under uniaxial and biaxial strain

Authors

Amin Masihi ¹

Mina Safa ²

¹ Islamic Azad University

² Saveh Branch, Islamic Azad University

https://doi.org/10.61882/jmrph.8.1.1

Abstract

By using first-principles calculations based on density functional theory, the electronic and optical properties of α-PbO monolayer were investigated. In this study, three different approximations were used, i.e. DFT-PBE hybrid function, mBJ and HSE06. By evaluating the electronic parameters of the single layer, it is clear that this two-dimensional single layer material shows semiconductor behavior, and has an average direct band gap of 2.55 (2.50 eV, 2.70 eV) which is calculated at the PBE level of theory (mBJ, HSE06) and can be effectively controlled by strain effects. The analysis of the optical properties shows that the α-PbO monolayer acts as a nearly transparent material in the visible light range, however, it shows good absorption and reflection in the ultraviolet range of the electromagnetic spectrum. In addition, calculations show that uniaxial and biaxial strain scanning effectively modulates the optical properties of α-PbO monolayer. The calculated excellent electronic and optical properties show that the two-dimensional α-PbO monolayer can be used in nano-optoelectronic technologies.

Keywords

semiconductor

Electronic properties

optical properties

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