Effect of anionic ordering on the electronic and optical properties of BaTaO2N:TB-mBJ density functional calculation

This report presents a first-principles investigation of the structural, electronic, and optical properties of perovskite oxynitrides BaTaO2N by means of density functional theory(DFT) calculations using the full-potential linearized augmented plane wave(FP-LAPW) method. Three possible structures(P4mm, I4/mmm, and Pmma) are considered according to the TaO4N2octahedral configurations. The calculated structural parameters are found to be in good agreement with the previous theoretical and experimental results. Moreover, the electronic band structure dispersion, total, and partial densities of electron states are investigated to explain the origin of bandgaps and the contribution of each orbital’s species in the valence and the conduction bands. The calculated minimum bandgaps of the P4 mm, I4/mmm, and Pmma structures are 1.83 e V, 1.59 e V, and 1.49 e V, respectively. Furthermore, the optical properties represented by the dielectric functions calculated for BaTaO2N show that the I4/mmm phase absorbs the light at a large window in both the visible and UV regions,whereas the other two structures(P4mm and Pmma) are more active in the UV region. Our investigations provide important information for the potential application of this material.