GGA+U方法研究C与Ti掺杂GaN的电子结构和光学性质

摘要/Abstract

摘要： 作为一种优良的半导体材料,GaN所具有的宽禁带导致其只能吸收可见光中的紫光,因此如何增加GaN材料对可见光的利用率是一个值得研究的问题,掺杂是解决这个问题常用的手段。本文利用第一性原理的方法对本征GaN,C单掺、Ti单掺、C-Ti共掺GaN四种体系的电子结构和光学性质做了计算和分析,结果表明:掺杂后的体系都具有良好的稳定性;掺杂后各体系的体积均增大,说明杂质的引入使体系晶格发生畸变,对光生空穴-电子对的分离有促进作用,进而提高材料的光催化性能;杂质元素的引入使体系能级发生劈裂,电子跃迁更加容易;掺杂后各体系的介电函数虚部主峰均向低能区移动,吸收谱均红移至可见光区域,其中共掺体系在蓝绿光区域的吸收系数最大,由此可以推测C-Ti共掺有助于提高GaN的光催化性能。

关键词: 第一性原理, 哈伯德U修正, GaN, 掺杂, 电子结构, 光学性质, 半导体

Abstract: As an excellent semiconductor material, GaN has a wide band gap, which causes it to only absorb violet light in visible light. Therefore, how to increase the utilization rate of visible light of GaN material is a problem worthy of study. Doping is commonly used to solve this problem. Therefore, this paper uses the first-principles method to calculate the electronic structure and optical properties of the intrinsic GaN, C single-doped, Ti single-doped, and C-Ti co-doped GaN. The results show that the stability of the system after doping is all good; the volume of each system increases after doping, indicating that the introduction of impurities causes distortion of the system lattice, which helps to promote the separation of photogenerated hole-electron pairs, and further improves the photocatalytic performance of the material; the energy level of the system is split and the electronic transition is easier after the introduction of impurity elements; after doping, the main peak of the imaginary part of the dielectric function of each system moves to the low-energy region, and the absorption spectrum is red-shifted to the visible light region, and the co-doped system is in the blue-green light region, and the absorption coefficient is the largest, so it can be inferred that C-Ti co-doping will help improve the photocatalytic performance of GaN.

Key words: first-principle, Hubbard U correction, GaN, doping, electronic structure, optical property, semiconductor

中图分类号:

TQ133.5
O469

刘纪博, 庞国旺, 马磊, 刘丽芝, 王晓东, 史蕾倩, 潘多桥, 刘晨曦, 张丽丽, 雷博程, 赵旭才, 黄以能. GGA+U方法研究C与Ti掺杂GaN的电子结构和光学性质[J]. 人工晶体学报, 2022, 51(1): 77-84.

LIU Jibo, PANG Guowang, MA Lei, LIU Lizhi, WANG Xiaodong, SHI Leiqian, PAN Duoqiao, LIU Chenxi, ZHANG Lili, LEI Bocheng, ZHAO Xucai, HUANG Yineng. Electronic Structure and Optical Properties of C and Ti Doped GaN by GGA+U Method[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 77-84.

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