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• W2337205919 endingPage "1031" @default.
• W2337205919 startingPage "1027" @default.
• W2337205919 abstract "Abstract Band‐gap engineering of oxide materials is of great interest for optoelectronics, photovoltaics, and photocatalysis applications. In this study, electronic structures of perovskite oxynitrides, LaTiO 2 N and SrNbO 2 N, and solid solutions, (SrTiO 3 ) 1− x (LaTiO 2 N) x and (SrTiO 3 ) 1− x (SrNbO 2 N) x , are investigated using hybrid density functional calculations. Band gaps of LaTiO 2 N and SrNbO 2 N are much smaller than that of SrTiO 3 owing to the formation of a N 2p band, which is higher in energy than the O 2p band. The valence‐ and conduction‐band offsets of SrTiO 3 /LaTiO 2 N and SrTiO 3 /SrNbO 2 N are computed, and the adequacy for H 2 evolution is analyzed by comparing the positions of the band edges with respect to the standard hydrogen electrode (SHE). The band gap of (SrTiO 3 ) 1− x (LaTiO 2 N) x and (SrTiO 3 ) 1− x (SrNbO 2 N) x solid solutions are also discussed." @default.
• W2337205919 created "2016-06-24" @default.
• W2337205919 creator A5029945393 @default.
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• W2337205919 date "2016-04-13" @default.
• W2337205919 modified "2023-09-27" @default.
• W2337205919 title "Controlling the Electronic Structures of Perovskite Oxynitrides and their Solid Solutions for Photocatalysis" @default.
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• W2337205919 doi "https://doi.org/10.1002/cssc.201600040" @default.
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