期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
高压下纤锌矿GaN电子结构与光学性质的第一性原理计算
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1. 宜宾学院 化学与化工学院, 四川 宜宾 644007;
2. 宜宾学院 物理与电子工程学院, 四川 宜宾 644007 -
DOI：10.13763/j.cnki.jhebnu.nse.2019.06.006
First-principles Calculations on Electronic Structure and Optical Properties of Wurtzite GaN Under High Pressure
摘要/Abstract
摘要：
运用超软赝势平面波第一性原理方法，对纤锌矿GaN在单位面积压力为0~40 GPa时的电子结构与光学特性进行了计算.结果发现，随着单位面积压力的增大，晶格常数减小，带隙值由2.067 eV逐渐增大为3.026 eV；静态反射率减小，反射峰值减小，且峰值位置向高能量方向移动，即发生蓝移；静态折射率减小，峰值增大，位置发生蓝移；吸收边向高能方向移动，吸收峰值增大，位置也发生蓝移.
Abstract：
In the pressure range of 0~40 GPa,the lattice parameters,energy bands,electronic density of states,reflectivity,refractive index and absorption coefficient of GaN are calculated by using the ultra-soft pseudopotential plane wave method.The results show that with the increase of pressure,the lattice constant decreases,the energy gap increases from 2.067 to 3.026 eV,the static reflectivity decreases,the reflection peak value decreases,and the position of peak moves toward the high energy direction.The static refractive index decreases,the refractive peak value increases,and the position of refractive peak occurs a blue shift.The absorption edge moves toward the high energy direction,the absorption peak increases,and the position occurs a blue shift.
关键词
Key words：
gallium nitride
;
wurtzite structure
;
optical properties
;
electronic structure
参考文献 21
- [1] 柳福提,张淑华,高增辉.高压下GaN的光学特性[J].山东大学学报(自然科学版),2010,45(1):69-72. LIU Futi,ZHANG Shuhua,GAO Zenghui.The Optical Property of GaN Under High Pressure[J].Journal of Shandong University(Nature Science),2010,45(1):69-72.
- [2] PERLIN P,JAUBERTHIE-CARILLON C,ITIE J P,et al.Roman Scattering and X-ray-absorption Spectroscopy in Gallium Under High Pressure[J].Phys Rev B,1992,45(1):83-88.doi:10.1103/PhysRevB.45.83
- [3] GAO G Y,YAO K L,LIU Z L,et al.Ab Initio Pseudopotential Studies of the Pressure Dependences of Structural,Electronic and Optical Properties for GaN[J].Solid State Commun,2006,138(10):494-497.doi:10.1016/j.ssc.2006.04.028
- [4] XIONG Z,LUO L,PENG J,et al.Intrinsic Magnetism Induced by Vacancy in GaN[J].J Phys Chem Solids,2009,70(8):1223-1225.doi:10.1016/j.jpcs.2009.07.009
- [5] 陆栋,蒋平,徐至中.固体物理学[M].上海:上海科学技术出版社,2003:270-271. LU Dong,JIANG Ping,XU Zhizhong.Solid State Physics[M].Shanghai:Shanghai Scientific Technical Publishers,2003:270-271.
- [6] MARUSKA H P,TIETJEN J J.The Preparation and Properties of Vapor-deposited Single-crystal-line GaN[J].Applied Physics Letters,1969,15(10):327-329.
- [7] BROWN G F,WU J Q.Third Generation Photovoltaics[J].Laser Photon Rev,2009,3(4):394-405.doi:10.1002/lpor.200810039
- [8] 盛璟,蔡茂.氮化镓GaN的特性及其应用现状与发展[J].科学技术创新,2018,31:48-49. SHENG Jing,CAI Mao.Characteristics,Application Status and Development of GaN[J].Scientific and Technological Innovation,2018,31:48-49.
- [9] SAIB S,BOUARISSA N.Structural Phase Transformations of GaN and InN Under High Pressure[J].Physica B:Condensed Matter,2007,387:377-382.doi:10.1016/j.physb.2006.04.023
- [10] XU Y N,CHING W Y.Electronic,Optical and Structural Properties of Some Wurtzite Crystals[J].Phys Rev B,1993,48:4335-4351.doi:10.1103/PhysRevB.48.4335
- [11] 黄保瑞,张富春,崔红卫.GaN电子结构与光学性质的第一原理研究[J].河南科学,2016,34(1):16-19. HUANG Baorui,ZHANG Fuchun,CUI Hongwei.First-principle Study on the Electronic Structure and Optical Properties of GaN[J].Henan Science,2016,34(1):16-19.
- [12] 陆稳,雷天民.纤锌矿GaN光电性质的第一性原理研究[J].电子科技,2009,22(5):55-58. LU Wen,LEI Tianmin.First-principle Study of the Electronic and Optical Properties of the Wurtzite Structure GaN[J].Electronic Science and Technology,2009,22(5):55-58.
- [13] 王海燕,李旭升,李丹,等.Mg掺杂GaN结构及电子结构的理论研究[J].四川大学学报(自然科学版),2017,54(5):997-1000.doi:10.3969/j.issn.0490-6756.2017.05.017 WANG Haiyan,LI Xusheng,LI Dan,et al.Theoretical Study on Structure and Electronic Structure of GaN Doped with Mg[J].Journal of Sichuan University(Natural Science Edition),2017,54(5):997-1000.
- [14] 蔡莉莉,冯翠菊.Mg掺杂浓度对GaN电子结构和光学性质的影响[J].人工晶体学报,2018,47(1):108-112.doi:10.16553/j.cnki.issn.1000-985x.2018.01.017 CAI Lili,FENG Cuiju.Electronic Structure and Optical Property of Mg-doped GaN at Different Concentrations[J].Journal of Synthetic Crystals,2018,47(1):108-112.
- [15] 李倩倩,郝秋艳,李英,等.稀土元素(Ce,Pr)掺杂GaN的电子结构和光学性质的理论研究[J].物理学报,2013,62(1):017103.doi:10.7498/aps.62.017103 LI Qianqian,HAO Qiuyan,LI Ying,et al.Theory Study of Rare Earth (Ce,Pr) Doped GaN in Electronic Structrue and Optical Property[J].Acta Phys Sin,2013,62(1):017103.
- [16] 董艳锋,李英.过渡金属掺杂GaN的电子结构和光学性质理论研究[J].计算物理,2016,33(4):490-498.doi:10.19596/j.cnki.1001-246x.2016.04.015 DONG Yanfeng,LI Ying.Theoretical Study on Electronic Structure and Optical Properties of GaN:TM(TM=V,Cr,Mn,Fe,Co,Ni)[J].Chinese Journal of Computational Physics,2016,33(4):490-498.
- [17] 贾婉丽,周淼,王馨梅,等.Fe掺杂GaN光电特性的第一性原理研究[J].物理学报,2018,67(10):107102.doi:10.7498/aps.67.20172290. JIA Wanli,ZHOU Miao,WANG Xinmei,et al.First-principles Study on the Optical Properties of Fe-doped GaN[J].Acta Physica Sinica,2018,67(10):107102.
- [18] 孙美玉,曾江斌,张伟,等.Zn掺杂GaN电子结构及光学性质的第一性原理研究[J].鲁东大学学报(自然科学版),2012,28(4):322-326.doi:10.3969/j.issn.1673-8020.2012.04.010 SUN Meiyu,ZENG Jiangbin,ZHANG Wei,et al.First-principles Study on the Electronic Structure and Optical Properties of GaN with Zn Doped[J].Ludong University Journal(Natural Science Edition),2012,28(4):322-326.
- [19] FREITAS J J A,GOWDA M,TISCHLER J G,et al.Semi-insulating GaN Substrates for High-frequency Device Fabrication[J].Journal of Crystal Growth,2008,310(17):3968-3972.doi:10.1016/j.jcrysgro.2008.06.038
- [20] DASHDORJ J,ZVANUT M E,HARRISON J G,et al.Charge Transfer in Semi-insulating Fe-doped GaN[J].Journal of Applied Physics,2012,112(1):013712.doi:10.1063/1.4732352
- [21] 孙小伟,褚衍东,刘子江,等.高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究[J].物理学报,2005,54:5830-5836. SUN Xiaowei,CHU Yandong,LIU Zijiang,et al.Molecular Dynamics Study on the Structural and Thermodynamic Properties of the Zinc-blende Phase of GaN at High Pressures and High Temperatures[J].Acta Physica Sinica,2005,54:5830-5836.