Electronic structure and optical properties of anion-doped monoclinic NaTaO<sub>3</sub> by first-principles calculations
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Bibliographic record
Abstract
First-principles density function theory calculations have been performed on the electronic structure and optical properties of mono-doped and co-doped monoclinic NaTaO 3 systems. Doping of certain nonmetal ions (N, C, S, and P) and certain co-dopant pairs (C–N, S–N, P–N, and S–P) is investigated. Our calculations show that substitutional doping of C at a Na site, N at an O site, S at a Na site, and P at a Ta site require smaller formation energy based on the optimized structures of doped NaTaO 3 . In the case of mono-doped NaTaO 3 , the results indicate that the band gaps were all narrowed resulting in redshift of the absorption edge. However, for C–N, S–N, P–N, and S–P co-doped systems, though the band gap broadened, the appearance of mid-gap and movement of conduction band minimum (CBM) to Fermi energy led to absorption in the visible range. On the basis of the calculated results on nonmetal doped NaTaO 3 , we theoretically predicted that mono-doped NaTaO 3 is more suitable for photocatalysts of water splitting.
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