| 引用本文格式: Gou Jie,Xiong Ming-Yao,Zhang Zhi-Yuan,Wu Zheng-Cheng,Su Xin. Effects of Mo concentration on photocatalytic activity of Mo-doped BiVO4 from first principles calculations [J]. J. At. Mol. Phys., 2024, 41(3): 036008 (in Chinese) [苟杰,熊明姚,张志远,吴征成,苏欣. 第一性原理计算Mo浓度对Mo掺杂BiVO4光催化性能的影响 [J]. 原子与分子物理学报, 2024, 41(3): 036008] |
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| 第一性原理计算Mo浓度对Mo掺杂BiVO4光催化性能的影响 |
| Effects of Mo concentration on photocatalytic activity of Mo-doped BiVO4 from first principles calculations |
| 摘要点击 231 全文点击 60 投稿时间：2022-08-28 修订日期：2022-09-30 |
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| DOI编号
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| 中文关键词
BiVO4 第一性原理 掺杂 光催化性能 |
| 英文关键词
BiVO4 First principles Doping photocatalytic activity |
| 基金项目
省青年人才基金 |
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| 中文摘要
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| 本文利用基于密度泛函理论的第一性原理研究了不同浓度的Mo掺杂BiVO4的V位的电子结构、光学性质和光催化性能。缺陷形成能的计算结果说明BiMoxV1-xO4(x=0.0625, 0.125, 0.25)三种掺杂体系都是可以稳定存在的。电子结构计算结果表明：BiMoxV1-xO4(x=0, 0.0625, 0.125, 0.25)四种体系的带隙分别为2.123 eV，2.142 eV，2.160 eV和2.213 eV。掺杂BiVO4体系的带隙值均大于本征BiVO4，且带隙随着Mo浓度的增加而增大。BiMoxV1-xO4(x=0.0625, 0.125, 0.25)三种掺杂体系的能带结构全部向低能量区域移动，导致掺杂体系导带底越过费米能级，Mo掺杂BiVO4后具有n型半导体特性。光学性质计算结果表明，本征BiVO4和BiMoxV1-xO4(x=0.0625, 0.125, 0.25)三种掺杂体系的介电常数分别为3.08，3.90，12.7和17.50，掺杂后的静介电常数都呈现增大的趋势。对于反射系数和介电函数虚部而言，掺杂BiVO4体系在低能量区域内提升明显。对于吸收系数而言，在掺杂的三种体系中，Mo掺杂BiVO4体系的光吸收系数对红外光的吸收提升明显。光催化性能计算结果表明，本征BiVO4氧化H2O生成O2的能力最弱，BiMo0.25V0.75O4氧化H2O生成O2的能力最强。 |
| 英文摘要
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| In this paper, the electronic structure, optical properties and photocatalytic performance of the V-site of Mo-doped BiVO4 with different concentrations were investigated using the first nature principle based on density generalized function theory. The results of the defect formation energy calculations indicate that all three doping systems of BiMoxV1-xO4(x=0.0625, 0.125, 0.25) are stable. The electronic structure calculations show that the band gaps of the four systems of BiMoxV1-xO4(x=0, 0.0625, 0.125, 0.25) are 2.123 eV, 2.142 eV, 2.160 eV and 2.213 eV, respectively. The band gap values of the doped BiVO4 system are all larger than those of the intrinsic BiVO4, and the band gap increases with the increase of Mo concentration. BiMoxV1-xO4(x=0.0625, 0.125, 0.25) The energy band structures of the three doped systems are all shifted to the lower energy region, resulting in the doped system conduction band bottom crossing the Fermi energy level, and Mo doped BiVO4 has n-type semiconductor properties. Optical property calculations show that the dielectric constants of the three doped systems of intrinsic BiVO4 and BiMoxV1-xO4(x=0.0625, 0.125, 0.25) are 3.08, 3.90, 12.7 and 17.50, respectively, and the static dielectric constants show an increasing trend after doping. For the reflection coefficient and the imaginary part of the dielectric function, the doped BiVO4 system is significantly enhanced in the low-energy region. For the absorption coefficient, among the three doped systems, the light absorption coefficient of Mo-doped BiVO4 system is significantly enhanced for infrared light. The photocatalytic performance calculations showed that the intrinsic BiVO4 oxidation of H2O to O2 was the weakest and the BiMo0.25V0.75O4 oxidation of H2O to O2 was the strongest. |
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