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基于密度泛函理论的第一性原理方法研究了扭转变形对掺金黑磷烯电子结构和光学性质的影响. 研究发现, 与本征黑磷烯受扭体系相比, 掺金黑磷烯体系的电子结构对扭转变形的敏感度提高. 能带结构分析发现, 本征黑磷烯是直接带隙半导体, 金掺杂后, 可实现其从半导体到金属的转变. 掺金黑磷烯体系扭转1°后, 带隙被打开, 成为间接带隙半导体. 随着扭转角的增加, 本征黑磷烯体系的带隙增长缓慢, 而掺金黑磷烯体系的带隙呈先减小后增加, 再减小的趋势. 从态密度分析发现, 扭转角为0°—5°时, 本征黑磷烯体系具有很强的sp轨道杂化, s轨道和p轨道对导带和价带均有贡献, 但p轨道比s轨道对总态密度的贡献更多, 而掺金黑磷烯体系的s轨道、p轨道、d轨道对总态密度均有贡献. 从光学性质分析发现, 与扭转角为0°的本征黑磷烯体系相比, 本征黑磷烯受扭体系在吸收峰和反射峰处均出现蓝移, 掺金黑磷烯受扭体系在吸收峰和反射峰处均出现红移.The first-principles method based on density functional theory is used to study the effect of torsion deformation on the electronic structure and optical properties of gold-doped black phosphorene. The results show that the electronic structure of the gold-doped black phosphorene system is more sensitive to torsion deformation than that of the intrinsic black phosphorene system under torsion. The analysis of the energy band structure indicates that intrinsic black phosphorene is a direct band gap semiconductor. After being doped with gold, it can realize its transformation from semiconductor into metal. After the gold-doped black phosphorene system is twisted by 1°, the band gap is opened and becomes an indirect band gap semiconductor. As the torsion angle increases, the band gap of the intrinsic black phosphorene system increases slowly, while the band gap of the gold-doped black phosphorene system first decreases, then increases, and then decreases. From the analysis of the density of states, it is found that when the torsion angle changes from 0° to 5°, the intrinsic black phosphorene system has a strong sp orbital hybridization. The s orbit and p orbit contribute to the conduction band and the valence band, but the p orbit is better than the s orbit. The contribution to the total density of states is more, and the s orbital, p orbital and d orbital of the gold-doped black phosphorene system all contribute to the total density of states. From the analysis of optical properties, it is found that compared with the intrinsic black phosphorene system with a torsion angle of 0°, the intrinsic black phosphorene twisted system exhibits a blue shift at the absorption peak and reflection peak, and the gold-doped black phosphorene twisted system exhibits a blue shift in both absorption peak and reflection peak. Both the absorption peak and the reflection peak are red-shifted.
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Keywords:
- gold-doped black phosphorene /
- torsion deformation /
- electronic structure /
- optical properties








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