| Summary: | In this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO _4 , where A = H, Li, Na, K, Rb, Fr, NH _4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), Perdew Wang (PW91), Wu-Cohen (WC), and Perdew-Burke-Ernzerhof for solids (PBEsol) non-local functionals of the generalized gradient approximations (GAA). The PBEsol functional provided better results and closer to the experimental data of the ATiOPO _4 compounds; and thus, this method was used to analyze the band structures, density of states, and optical properties. A comparison between the optical properties (dielectric function, refractive index, absorption coefficient, reflectivity, electron energy loss spectrum, and photoconductivity) of ATiOPO _4 compounds were discussed. The potentials of valance band and conduction band edges were calculated and used to investigate the protentional applications of the ATiOPO _4 materials in water splitting, CO _2 reduction, and photo-degradation processes. The results obtained in our investigations show that many of the investigated ATiOPO _4 semiconductors could be used as effective photocatalysts in these photocatalytic reactions.
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