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Structural and electronic properties of oxygen defective and Se-doped p-type BiVO4(001) thin film for the applications of photocatalysis
Applied Catalysis B: Environment and Energy ( IF 20.2 ) Pub Date : 2017-11-16 , DOI: 10.1016/j.apcatb.2017.11.034
Habib Ullah , Asif A. Tahir , Tapas K. Mallick

Monoclinic BiVO4 is being used as a photocatalyst due to its stability, cost-effectiveness, ease of synthesis, and narrow band gap. Although, the valence band maximum, VBM (∼−6.80 eV vs vacuum) of BiVO4 is well below the redox potential of water but having less positive conduction band minimum, CBM (−4.56 eV vs vacuum), responsible for its low efficiency. We have carried out a comprehensive periodic density functional theory (DFT) simulations for the pristine, Oxygen defective (Ov) and Se doped BiVO4, to engineer not only its CB edge position but the overall photocatalytic and charge carrier properties. Our theoretical method has nicely reproduced the experimental data of pristine BiVO4, which encouraged us to elaborate further its Ov and Se-doped characteristics. It is found that both the Ov (1% Oxygen vacancy) and Se-doped BiVO4 (1–2% Se) have ideal band edges, band gaps, and small effective masses of electrons and holes, responsible for high photocatalytic activities. Moreover, Se-doped BiVO4 behave as p-type semiconductor. Finally, the photocatalytic water-splitting behaviour of the selected surfaces were counterchecked with water interaction, where the strong water adsorption energy of about ∼−38 to −50 kcal/mol, confirms and predicts their higher efficiencies compared to that of parent BiVO4.



中文翻译:

氧缺陷型和硒掺杂的p型BiVO 4(001)薄膜的结构和电子性质,用于光催化

单斜晶BiVO 4由于其稳定性,成本效益,易于合成和窄带隙而被用作光催化剂。尽管BiVO 4的最大价带VBM(相对于真空约为-6.80 eV)远低于水的氧化还原电位,但正导带最小值CBM(相对于真空为-4.56 eV)较低,这是其低效率的原因。我们对原始的,氧缺陷的(O v)和Se掺杂的BiVO 4进行了全面的周期性密度泛函理论(DFT)模拟,以不仅对其CB边缘位置进行工程设计,而且对整个光催化和电荷载体性质进行工程设计。我们的理论方法很好地再现了原始BiVO 4的实验数据,这鼓励我们进一步阐述其Ov和Se掺杂的特性。发现O v(1%的氧空位)和Se掺杂的BiVO 4(1-2%的Se)都具有理想的能带边缘,能带隙以及较小的电子和空穴有效质量,它们具有较高的光催化活性。此外,掺Se的BiVO 4表现为p型半导体。最后,通过水的相互作用对所选表面的光催化水分解行为进行了反检查,其中约〜-38至-50 kcal / mol的强水吸附能证实并预测了其与母体BiVO 4相比更高的效率。

更新日期:2017-11-16
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