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• W2617679539 abstract "Semiconductor photocatalysts that can produce hydrogen from water splitting are of great interest. Among the various possibilities, nitrogen (N)-doped $mathrm{SrTi}{mathrm{O}}_{3}$ is a promising candidate for hydrogen evolution under visible-light irradiation. In this study, hybrid density-functional calculations are employed to investigate the stability and impact of nitrogen impurities on the electronic and optical properties in $mathrm{SrTi}{mathrm{O}}_{3}$. We find that the substitutional N on O site (${mathrm{N}}_{mathrm{O}}$) is a deep acceptor in $mathrm{SrTi}{mathrm{O}}_{3}$. Moreover, ${mathrm{N}}_{mathrm{O}}$ predominates over other N-related defects under equilibrium growth conditions in $n$-type $mathrm{SrTi}{mathrm{O}}_{3}$. Our results reveal that ${mathrm{N}}_{mathrm{O}}$ gives rise to visible-light absorption in agreement with experimental observations. In addition, we find that hydrogen can bind to ${mathrm{N}}_{mathrm{O}}$, forming ${mathrm{N}}_{mathrm{O}}ensuremath{-}{mathrm{H}}_{i}$ complex which leads to a blueshift in the optical absorption. Other N configurations can also contribute to optical absorption in the visible range. The vibration frequencies of different N configurations are provided to support identification using vibrational spectroscopy techniques." @default.
• W2617679539 created "2017-06-05" @default.
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• W2617679539 date "2017-05-30" @default.
• W2617679539 modified "2023-09-27" @default.
• W2617679539 title "Energetics and optical properties of nitrogen impurities in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>SrTi</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> from hybrid density-functional calculations" @default.
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• W2617679539 doi "https://doi.org/10.1103/physrevb.95.205204" @default.
• W2617679539 hasPublicationYear "2017" @default.
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