Abstract:
In this study, Zintl phased tetrapotassium diarsenidozincate K4ZnAs2 semiconductor compound was analysed using ab initio methods for structural, electronic, mechanical, elastic, and optical properties using six exchange correlation functionals: LDA-PZ, GGA-BLYP, GGA-EV, GGA-PBE, GGA-PBESol, and SO-GGA. The bandgap of the material was found to range from 0.5493 eV to 1.2282 eV, with the predicted bandgap lying within the visible region, suggesting that the material is suitable for optoelectronic applications in photovoltaics. The electronic structure analysis of the projected density of states showed that the valence band formation was mainly dominated by As 2p, Zn 2p, Zn 1s, and K 2s, with other orbitals making minor contributions, whereas the conduction band formation was mainly formed by Zn 1s and Zn 2p, with low contributions from As 2p and K 2s orbitals, with the other orbitals making insignificant contributions. The material was ductile, mechanically stable, ionic, and anisotropic when subjected to external forces. The optical properties showed that the material exhibited excellent absorption within the visible region, which supports the results obtained for the bandgap. The average lattice parameter was a = 18.2477, which is in good agreement with the experimental results reported in the literature.
