Cu和Cl掺杂GaN光电性质的第一性原理研究
First Principles Study on the Optoelectronic Properties of Copper and Chlorine Doped Gallium Nitride
DOI: 10.12677/app.2024.146055, PDF,    科研立项经费支持
作者: 李 萍：新疆理工学院理学院，新疆 阿克苏；俞利瑞：新疆工程学院数理学院，新疆 乌鲁木齐
关键词: 掺杂；GaN；电子结构；光催化性能；Doping； GaN； Electronic Structure； Photocatalytic Performance
摘要: 基于第一性原理的方法，本研究对金属原子Cu和非金属原子Cl掺杂GaN的电子结构和光学性能等进行了系统的计算。结果显示：掺杂后GaN的形成能较低且声子结构稳定，说明掺杂体系的结构稳定。与未掺杂GaN相比，掺杂后的GaN体系的带隙均有所改变，仍保持直接带隙，在费米能级附近均有所贡献，对载流子的迁移大有裨益。掺杂后体系在低能区的吸收系数较高且有新峰产生，这可以拓宽体系对光谱的响应范围，可能会提高体系的光催化活性，这为相关的实验探索奠定了理论基础。
Abstract: Based on the first-principle approach, the stability of GaN doped with metal atoms Cu and non-metal atoms Cl and its optoelectronic properties, etc. are systematically calculated and analyzed in this study. Compared with the undoped GaN, the bandgap of the doped GaN system is changed and still maintains the direct bandgap, which contributes near the Fermi energy level, which is beneficial to the carrier migration. The absorption coefficients of the doped system in the low-energy region are higher and new peaks are generated, which can broaden the response range of the system to the spectrum and may improve the photocatalytic activity of the system, which provides some theoretical basis for related experimental studies.
文章引用：李萍, 俞利瑞. Cu和Cl掺杂GaN光电性质的第一性原理研究[J]. 应用物理, 2024, 14(6): 501-507. https://doi.org/10.12677/app.2024.146055

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