A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation

Abstract

Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the α-Ag2WO4, β-Ag2WO4, γ-Ag2WO4, α-AgVO3, β-AgVO3, α-Ag2MoO4, β-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials were systematically investigated by DFT/B3LYP calculations. The structural features were described by cations coordination, cluster distortion degree, and structure formers and modifiers. In turn, the evaluation of electronic properties indicates band gap values in the range of 2.54 ​eV–4.32 ​eV. The calculated density of charge carriers shows that the holes are the predominant charge carrier for all evaluated semiconductors, except for α-Ag2MoO4. The effective masses of charge carriers were also computed, and good stability for generated electrons and holes are expected for α- and β-Ag2WO4, α-AgVO3, β-AgVO3, β-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials. Finally, the valence and conduction band edge potentials point to the Ag-based semiconductors as promising candidates for photocatalytic and biocide activities.