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。
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.
作者
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
LIU Jibo;PANG Guowang;MA Lei;LIU Lizhi;WANG Xiaodong;SHI Leiqian;PAN Duoqiao;LIU Chenxi;ZHANG Lili;LEI Bocheng;ZHAO Xucai;HUANG Yineng(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters,College of Physical Science and Technology,Yili Normal University,Yining 835000,China;National Laboratory of Solid State Microstructures,School of Physics,Nanjing University,Nanjing 210093,China)
出处
《人工晶体学报》
CAS
北大核心
2022年第1期77-84,共8页
Journal of Synthetic Crystals
基金
伊犁师范大学博士启动基金(2021YSBS009)
新疆维吾尔自治区重点实验室开放课题(2021D04015)
新疆维吾尔自治区高校科技计划项目(XJEDU2021Y044)
伊犁师范大学科研项目(2020YSYB010))。
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
first-principle
Hubbard U correction
GaN
doping
electronic structure
optical property
semiconductor
