| 引用本文格式: Wang Xiao-Dong,Pan Duo-Qiao,Liu Li-Zhi,Liu Ji-Bo,Ma Lei,Liu Chen-Xi,Pang Guo-Wang,Shi Lei-Qian,Zhang Li-Li,Lei Bo-Cheng,Zhao Xu-Cai,Huang Yi-Neng. Study on electronic structure and optical properties of C-Al doped GaN by GGA + U method [J]. J. At. Mol. Phys., 2023, 40(1): 016003 (in Chinese) [王晓东,潘多桥,刘丽芝,刘纪博,马磊,刘晨曦,庞国旺,史蕾倩,张丽丽,雷博程,赵旭才,黄以能. GGA+U方法研究C-Al掺杂GaN的电子结构和光学性质 [J]. 原子与分子物理学报, 2023, 40(1): 016003] |
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| GGA+U方法研究C-Al掺杂GaN的电子结构和光学性质 |
| Study on electronic structure and optical properties of C-Al doped GaN by GGA + U method |
| 摘要点击 537 全文点击 126 投稿时间：2021-11-14 修订日期：2021-12-10 |
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| DOI编号
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| 中文关键词
电子结构，光学性质，GaN，GGA+U |
| 英文关键词
Electronic Structure Optical Properties GaN GGA+U |
| 基金项目
自促发取向无序玻璃体系中取向关联分子串的成串机理的研究（2021D04015），稀土元素与非金属元素共掺杂对 NaTaO3光催化性能影响的研究（XJEDU2021Y044），弛豫铁电性微观机制的研究（2021YSBS008） |
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| 中文摘要
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| 宽禁带半导体GaN在光催化领域成为了热点研究材料之一，但GaN对太阳光可见光的响应范围小，如何增强GaN的光催化活性成为了一个值得研究的问题，掺杂是解决此问题的有效方法。故本文用密度泛函理论的第一性原理，研究了C单掺、Al单掺、C-Al共掺GaN体系的电子结构及光学性质。通过分析发现，与本征GaN相比，掺杂后体系都发生了晶格畸变，其中C-Al共掺GaN体系，较容易形成且禁带宽度明显减小，形成了P型半导体，显著降低了电子跃迁所需要的能量；另外，该共掺体系的静介电常数最大，极化能力最强，介电虚部的主峰向低能区域偏移，并且吸收光谱在可见光范围内产生了红移现象，这都体现了C-Al共掺可以拓展GaN体系对可见光的响应范围。因此，C-Al共掺将有望提高GaN体系的光催化性能。 |
| 英文摘要
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| Wide band gap semiconductor GaN has become one of the hot research materials in the field of photocatalysis, but GaN has a small response range to sunlight and visible light. How to enhance the photocatalytic activity of GaN has become a problem worthy of study. Doping is an effective method to solve this problem. Therefore, the electronic structure and optical properties of C doped, Al doped and C-Al Co-doped GaN systems are studied by using the first principle of density functional theory. It is found that compared with intrinsic GaN, the doped system has lattice distortion. C-Al Co-doped GaN system is easy to form and the band gap is significantly reduced, forming p-type semiconductor, which significantly reduces the energy required for electronic transition; In addition, the Co-doped system has the largest static dielectric constant, the strongest polarization ability, the main peak of the imaginary part of the dielectric shifts to the low-energy region, and the absorption spectrum has a red shift in the visible light range, which shows that C-Al co-doping can expand the response range of GaN system to visible light. Therefore, C-Al co-doping is expected to improve the photocatalytic performance of GaN system. |
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