Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE

Authors : Polat NARİN

Pages : 643-651

Doi:10.29109/gujsc.1174758

View : 50 | Download : 71

Publication Date : 2023-09-27

Article Type : Research Paper

Abstract :The electronic properties of the hexagonal Boron Phosphide insert ignore into journalissuearticles values(h-BP); monolayer have been investigated by first-principles calculations. The electronic band structure of the h-BP monolayer has been calculated using GPAW with PBE and GLLB-SC exchange correlations insert ignore into journalissuearticles values(XCs);. The energy band gaps of the h-BP monolayer are found to be 0.89 eV and 1.05 eV for PBE and GLLB-SC, respectively. It is shown that GLLB-SC in calculations as XC ensures a more accurate energy band gap than the PBE. As well as the electronic calculations of the unstrained h-BP monolayer, the strain calculations are performed between +5 and -5 %. The strain in the h-BP monolayer changed the energy band gap between 0.78 eV and 1.24 eV for GLLB-SC and between 0.66 eV and 1 eV for PBE. In this applied strain range the studied structure shows the direct band gap semiconductor behavior.
Keywords : DFT, hexagonal Boron Phosphide, 2D materials, GLLB SC, PBE