ABSTRACT: We report key results of a systematic computational investigation using density functional theory along with the two standard Perdew-Burke-Ernzerhof and hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation formalisms on essential fundamental parameters for solar energy conversion of a series of large, medium, and small selected (covalent, binary, and ternary) materials widely utilized in fuel cells, photocatalysis, optoelectronics, photovoltaics, and dye-sensitized solar devices such as BN, AlN, C, ZrO2, Na2Ta4O11, Bi4Ti3O12, ZnS, GaN, SrTiO3, TiO2, Bi12TiO20, SiC, WO3, TaON, ZnSe, BiVO4, CuNbO3, CdS, AlP, ZnTe, GaP, Cu2
