| 引用本文格式: Zhang Jian-Hua,Wang Min,Chen Chang,Cao Qian,Xu Yin. First-principles study of S vacancy and nonmetallic doped monolayer Bi2S2Se [J]. J. At. Mol. Phys., 2025, 42(1): 016002 (in Chinese) 张建华,王敏,陈畅,曹倩,徐银. S空位及非金属掺杂单层Bi2S2Se的第一性原理研究 [J]. 原子与分子物理学报, 2025, 42(1): 016002] |
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| S空位及非金属掺杂单层Bi2S2Se的第一性原理研究 |
| First-principles study of S vacancy and nonmetallic doped monolayer Bi2S2Se |
| 摘要点击 232 全文点击 80 投稿时间：2023-03-21 修订日期：2023-04-11 |
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| DOI编号
10.19855/j.1000-0364.2025.016002 |
| 中文关键词
关键词：Bi2S2Se 掺杂 电子结构 光学性质 第一性原理 |
| 英文关键词
Keywords: Bi2S2Se doping electronic structure optical properties first-principles |
| 基金项目
湖北省教育厅科学技术研究计划青年人才项目(Q20211006) |
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| 中文摘要
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| Bi2S2Se是一种新兴的具有优异光电性能的材料，因此受到了广泛的关注．本研究采用第一性原理方法和开源程序，研究了本征单层Bi2S2Se以及掺杂非金属元素X（X=P, Cl, Br和I）和S空位的体系的电子结构和光学特性．计算结果表明，改性后均出现了晶格缺陷．含S空位和P、Cl、Br掺杂体系的带隙减少，而I掺杂体系的带隙增加．同时，含S空位和Cl、Br、I掺杂体系的费米能级穿过导带底，而P掺杂体系的费米能级穿过价带顶．所有改性体系在费米能级附近都出现了缺陷能级或杂质能级，表现出较高的可见光吸收能力和散射能力，改性体系的对可见光的吸收能力和散射能力有所增加． |
| 英文摘要
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| Bi2S2Se is a new material with excellent optoelectronic properties that has attracted widespread attention. In this study, we used first-principles calculations and an open-source software to investigate the electronic structures and optical properties of intrinsic monolayer Bi2S2Se and systems doped with non-metallic element X (X=P, Cl, Br, and I) or with S vacancies. Our results show that lattice defects appear after modification; the bandgaps of S vacancies and P-, Cl-, and Br-doped systems decrease, while the bandgaps of I-doped systems increases. Additionally, the Fermi levels of S vacancies and Cl-, Br-, and I-doped systems cross the conduction band minimum, while the Fermi level of P-doped systems crosses the valence band maximum. All modified systems exhibit defect or impurity levels near the Fermi level, indicating high visible light absorption and scattering capabilities. The absorption and scattering capabilities of modified systems are increased. |
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