| GGA+U方法研究C与Ti掺杂GaN的电子结构和光学性质 |
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| 引用本文： | 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. |
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| 作者姓名： | 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 |
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| 作者单位： | 1.伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,伊宁 835000; 2.南京大学物理学院,固体微结构物理国家重点实验室,南京 210093 |
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| 基金项目： | 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))。 |
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| 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。
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| 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 |
| 收稿时间： | 2021-10-11 |
Electronic Structure and Optical Properties of C and Ti Doped GaN by GGA+U Method |
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| 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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| Authors: | LIU Jibo PANG Guowang MA Lei LIU Lizhi WANG Xiaodong SHI Leiqian PAN Duoqiao LIU Chenxi ZHANG Lili LEI Bocheng ZHAO Xucai HUANG Yineng |
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| Affiliation: | 1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China; 2. National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China |
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| 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. |
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| Keywords: | first-principle Hubbard U correction GaN doping electronic structure optical property semiconductor |
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