Research Information System
Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım ve Teknoloji, vol.11, no.3, pp.643-651, 2023 (Peer-Reviewed Journal)
Two dimensional materials (2D) like Graphene have a big importance due to their unique electronic properties. In numerical calculations, the electronic properties of 2D materials have been studied using ab inito methods. For this reason, in this study, the electronic properties of the hexagonal Boron Phosphide (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 (XCs). In this study, GLLB-SC has been used to investigate the electronic properties of h-BP for the first time. 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. Furthermore, strain-dependent tunable energy band gap has been obtained a as result of the calculations.