Abstract The water splitting photocatalytic properties of the pristine, Nb/V doped, and Nb-V co-doped (111) nanosheets of β-TaON have been studied using the density functional theory (DFT) employing the PBE-U method. The calculated valance (VB) and conduction band (CB) energy edges of (111) TaON nanosheet were -6.67 and -4.17 eV, respectively with the bandgap of 2.49 eV. Doping Nb and V ions in the nanosheet structure mainly affected the CB and decreased the energy bandgap. Also, by increasing dopant concentration, the CB edge and bandgap energy of Nb/V doped (111) TaON nanosheets decreased. Doping V ions decreased the CB edge of nanosheet more than doping Nb ions so that the CB edge of V doped (111) TaON nanosheets were located at lower energy levels compared to the H+/H2 reduction potential, thus, the V doped nanosheets can only be used as n-type water splitting nanosheets. Among considered Nb doped (111) TaON nanosheets, the (111) Nb0.25Ta0.75ON and Nb0.125Ta0.875ON nanosheets with CB edge energy of -4.37 and -4.30 eV were more suitable for water splitting photocatalyst than pristine (111) TaON nanosheet. The calculations on the Nb-V co-doped (111) TaON nanosheets showed them as appropriate n-type water splitting photocatalysts.

中文翻译：

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原始、Nb 和 V 掺杂以及 Nb-V 共掺杂 (111) TaON 纳米片的水分解光催化性能的理论研究

摘要 使用密度泛函理论 (DFT) 和 PBE-U 方法研究了原始、Nb/V 掺杂和 Nb-V 共掺杂的 β-TaON 纳米片的水分解光催化性能。(111) TaON纳米片的计算价(VB)和导带(CB)能量边分别为-6.67和-4.17 eV，带隙为2.49 eV。在纳米片结构中掺杂 Nb 和 V 离子主要影响 CB 并降低能带隙。此外，通过增加掺杂浓度，Nb/V 掺杂的 (111) TaON 纳米片的 CB 边缘和带隙能量降低。掺杂 V 离子比掺杂 Nb 离子更能降低纳米片的 CB 边缘，因此与 H+/H2 还原电位相比，V 掺杂的（111）TaON 纳米片的 CB 边缘位于较低的能级，因此，V掺杂纳米片只能用作n型水分解纳米片。在考虑的 Nb 掺杂 (111) TaON 纳米片中，CB 边缘能量为 -4.37 和 -4.30 eV 的 (111) Nb0.25Ta0.75ON 和 Nb0.125Ta0.875ON 纳米片比原始 (111) TaON 更适合用于水分解光催化剂纳米片。Nb-V 共掺杂 (111) TaON 纳米片的计算表明它们是合适的 n 型水分解光催化剂。