Comparative studies of AgPO, AgCO and AgVO as photocatalyst for wastewater treatment: A first-principles calculation.

This study delves into the realm of photocatalysis, seeking to enhance our comprehension by conducting a thorough examination of the electronic structure, structural geometry, and optical properties exhibited by a selection of silver-based compounds. The materials under scrutiny in this investigation include AgPO, AgCO, and AgVO. The investigation commenced with an analysis of five DFT functionals - GGA with PBE, GGA with RPBE, GGA with PBEsol, GGA with PW, and GGA with WC-to preliminarily evaluate the electronic band structure and structural geometry of these predicted crystals.