| 引用本文格式: Lin Bi-Kang,Xie Quan,Jiang Cheng-Cheng,Zhou Lu-Yu,Yu Hang,Zou Run-Hong. First-principles study of F-P co-doped monolayer g-C3N4 diatomic catalysts [J]. J. At. Mol. Phys., 2026, 43: 046002 (in Chinese) [林必康,谢泉,江橙橙,周卢玉,余航,邹润洪. F与P共掺杂g-C3N4电子结构与光学性质的第一性原理研究 [J]. 原子与分子物理学报, 2026, 43(4): 046002] |
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| F与P共掺杂g-C3N4电子结构与光学性质的第一性原理研究 |
| First-principles study of F-P co-doped monolayer g-C3N4 diatomic catalysts |
| 摘要点击 749 全文点击 213 投稿时间：2024-12-09 修订日期：2025-01-02 |
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| DOI编号
10.19855/j.1000-0364.2026.046002 |
| 中文关键词
F-P共掺 电子结构 光学性质 第一性原理 |
| 英文关键词
Co-doping Electronic structure Optical properties First principles |
| 基金项目
贵州大学智能制造产教融合创新平台及研究生联合培养基地( 2020－520000－83－01－324061),贵阳市科技平台建设项目(筑科合同[2023]7-3) |
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| 中文摘要
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| 采用第一性原理方法研究了非金属原子F与P共掺杂对于g-C3N4在电子结构、光学性质与光催化活性方面的提升。研究表明,与本征g-C3N4,F-g-C3N4(单掺氟)和P-g-C3N4(单掺磷)相比,F-P-g-C3N4(氟、磷共掺)具有稳定的结构,适宜的带隙,其属于直接带隙半导体,电子迁移率高,加上双原子协同作用,有着大量、大范围的电荷转移；除此之外,共掺体系有着最高的吸收系数并产生了红移现象,拓展了体系的光吸收范围,可推测出F、P共掺杂能够提高体系的光催化性。非金属双原子的掺杂为提升g-C3N4性能的研究提供了新的思路。该研究为进一步探索双原子催化剂在光催化领域中的作用提供了理论依据。 |
| 英文摘要
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| The first-principles method was used to study the improvement of the electronic structure, optical properties and photocatalytic activity of g-C3N4 by co-doping of non-metallic atoms F and P. The results show that compared with the intrinsic g-C3N4, F-g-C3N4 (monofluoride) and P-g-C3N4 (mono-doped phosphorus), F-P-g-C3N4 (fluorine-phosphorus co-doped) has a stable structure, a suitable band gap, and it belongs to a direct semiconductor, with high electron mobility, coupled with diatomic synergy, with a large number and a wide range of charge transfer. In addition, the co-doped system has the highest absorption coefficient and produces a redshift phenomenon, which expands the photo absorption range of the system, and it can be inferred that the co-doping of F and P can improve the photocatalysis of the system. The doping of non-metallic diatoms provides a new idea for improving the performance of g-C3N4. This study provides a theoretical basis for further exploring the role of diatomic catalysts in the field of photocatalysis. |
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