| 引用本文格式: Xu Qi-Yuan,Gao Peng,Liu Zheng-Tang. First-principles study on the electronic structures and photocatalytic properties of doped monolayer MoS2 [J]. J. At. Mol. Phys., 2025, 42(1): 011006 (in Chinese) 徐启远,高鹏,刘正堂. 掺杂单层MoS2电子结构与光催化性质的第一性原理计算 [J]. 原子与分子物理学报, 2025, 42(1): 011006] |
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| 掺杂单层MoS2电子结构与光催化性质的第一性原理计算 |
| First-principles study on the electronic structures and photocatalytic properties of doped monolayer MoS2 |
| 摘要点击 343 全文点击 114 投稿时间：2023-05-10 修订日期：2023-05-27 |
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| DOI编号
10.19855/j.1000-0364.2025.011006 |
| 中文关键词
掺杂 单层二硫化钼 光催化 电子结构 |
| 英文关键词
Doping Monolayer MoS2 Photocatalysis electronic structure |
| 基金项目
江西省教育厅科技项目（GJJ211821） |
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| 中文摘要
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| 为了提高MoS2的光催化能力，本研究基于第一性原理平面波赝势方法，对Cr、W、Fe、Co、Ni替换单层MoS2晶格中的Mo进行研究. 结果表明：W的替换能为正值，Cr、Fe、Co、Ni的替换能为负值. Cr、W掺杂晶格产生畸变主要是杂质原子的共价半径引起的；Fe、Co、Ni掺杂晶格产生畸变主要是掺杂原子的自旋导致的. Cr、W、Fe、Co、Ni掺杂单层MoS2带隙类型没有发生改变，仍然为直接带隙，但禁带宽度变小，吸收带红移，尤其Fe、Co、Ni掺杂，导带下方有杂质能级使费米能级向高能方向移动，可以作为捕获电子陷阱，增加电子密度，减少光激发电子-空穴对的复合，有利于提升光催化能力. |
| 英文摘要
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| To improve the photocatalytic capacity of MoS2, the electronic structures of the replacements of Mo in mono-layer MoS2 lattice by Cr, W, Fe, Co, or Ni have been investigated in the framework of density functional theory. The results indicated that the substitution energy of W is positive, while the substitution energy of Cr, Fe, Co, or Ni is negative. The covalent radius of impurity atoms is the main reason for the lattice distortion in Cr or W-doped MoS2, and the spin of the impurity atoms is the main reason for the lattice distortion in Fe、Co or Ni-doped MoS2. The type of band gap of single-layer MoS2 doped is still a direct band gap, but the band gap is smaller, and the absorption band is red-shifted, especially for Fe, Co, or Ni doping. There are impurity energy levels below the conduction band to move the Fermi level to the high-energy direction, which can be used as an electron trap to capture electrons, increase electron density, and reduce the recombination of photoexcited elec-tron-hole pairs. Replacements of Mo in monolayer MoS2 lattice by Cr, W, Fe, Co, or Ni are beneficial to improve photocatalytic ability. |
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