An evaluation of the LDA, GGA-PBEsol, BJ, mBJ original, mBJ P-present and mBJ P-semiconductor potentials in semiconductor band gaps calculations of ZnO, GaN, TiO2 and SnO2 using the Functional Density Theory

Abstract

This work presents an evaluation of the LDA, GGA-PBEsol, BJ, mBJ original, mBJ P-present and mBJ P-semiconductor potentials in ZnO, GaN, TiO2 and SnO2 semiconductor band gaps calculations using the Density Functional Theory (DFT). The aim of using different potentials is to evaluate which of them describes the size and the nature of the semiconductor band gaps in best agreement with the experiment. The band-structure calculations resulted in the fact that these potentials described the direct nature Γ→Γ of the band gaps in full accord with the experimental data. However, the potential mBJ P-semiconductor was the only one that reproduced the size of the gaps in agreement with the experiment. The calculated values of the gaps with the potential mBJ P-semiconductors were 3.37 eV (ZnO), 3.48 eV (GaN), 3.06 eV (TiO2) and 3.80 eV (SnO2), which agree with experimental values.