A Comprehensive Density Functional Theory Analysis on Structural, Electronic, and Optical Properties of BiOF
Year: 2024
Type: article
Abstract: Based on density functional theory (DFT), the electronic, structural, and optical properties of bismuth oxyfluoride (BiOF) are investigated by using various exchange–correlation functionals. The local density approximation (LDA), Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), Perdew-Burke-Ernzerhof generalized gradient approximation for solids (PBEsol), and Wu-Cohen (WC) functionals are implemented in Wien2k software. Modified Becke-Johnson (mBJ) and unmodified Becke-Johnson (umBJ) potentials are also applied to obtain an enhanced band gap. Spin–orbit coupling effect (SOC) is also taken into consideration due to the heavy Bi atom. When employing the PBE+umBJ potential, BiOF exhibits the most enhanced band gap energy, with a direct band gap energy of 3.72 eV. Moreover, optical properties such as dielectric functions, absorption coefficients, and optical conductivities are also calculated for photon energies up to ̴̴ 14 eV. In comparison to other available theoretical and experimental findings, the calculated results are in good agreement.
Source: Brazilian Journal of Physics
Authors: Yakup Boran, Hüsnü Kara
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,190
OpenAlex ID: W4400264537