| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 016002 (in Chinese) |
| First-principles study of S vacancy and nonmetallic doped monolayer Bi2S2Se |
| Hits 170 Download times 33 Received:March 21, 2023 Revised:April 11, 2023 |
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| DOI
10.19855/j.1000-0364.2025.016002 |
| Key Words
Keywords: Bi2S2Se doping electronic structure optical properties first-principles |
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| Abstract
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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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