Impact of non-metal dopants on band-gap engineering and photocatalytic ability of λ-Ta₂O₅ from a hybrid density functional study

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• 作者：Zhen Liu ; Jingjing Zhang ; Yang Lv ; Xin Zhou ; ^{zhouxin@dlu.edu.cn} ; Shenmin Li ; ^{lishenmin@dlu.edu.cn}
• 关键词：Photocatalytic water-splitting ; Nonmetal doping ; Density functional theory ; Ta2O5 ; Electronic structure
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：700
• 期：Complete
• 页码：1-11
• 全文大小：5088 K
• 卷排序：700

文摘

The preferred doping site of a non-metal atom in λ-Ta2O5 is related to the size and common valence of atom. The complexity of doping depends on the distortion of local structure and electronegativity of dopant. C-, P-, Si- and Se-doped Ta2O5 are predicted to have potential applications in photocatalysis. Theoretical findings provide reasonable explanations on experimental observations in N- and S-doped Ta2O5.