GaN(0001)表面电子结构和光学性质的第一性原理研究

杜玉杰; 常本康; 张俊举; 李飙; 王晓晖

doi:10.7498/aps.61.067101

摘要

采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了(22)GaN(0001)清洁表面的能带结构、态密度、表面能、功函数和光学性质.发现弛豫后GaN(0001)表面的能带结构发生较大变化,表面呈现金属导电特性,导带底附近存在明显的表面态,在偶极矩的作用下表面电荷发生转移,Ga端面为正极性表面;计算获得了GaN(0001)表面的表面能和功函数分别为2.1J.m-2和4.2eV;比较分析了GaN(0001)表面和体相GaN的光学性质,发现两者存在较大差异.

关键词:

Abstract

The band structure, the density of states, the surface energy, the work function, and the optical properties of GaN(0001)(22) clean surface are calculated systematically by the first-principles plane-wave ultro-soft pseudopotential method based on the density function theory. It is found that the band structure of GaN(0001) surface changes greatly after relaxation, the surface has metallic conductive properties, and there is obvious surface state near the bottom of conduction band. In the effect of dipole moment, the surface charges shift and Ga-terminated surface is positive polar surface. the surface energy and the work function of GaN (0001) surface are obtained to be 2.1 J.m-2 and 4.2 eV, respectively. The optical properties of GaN (0001) surface and bulk phase GaN are analyzed and compared. It is found that there is big difference between them.

Keywords:

作者及机构信息

1.
滨州学院物理与电子科学系, 滨州 256603;

2.
南京理工大学电子工程与光电技术学院, 南京 210094

通信作者: 杜玉杰, dyj@bzu.edu.cn

基金项目: 国家自然科学基金(批准号: 60871012, 61171042)、山东省自然科学基金(批准号：ZR2010FL018)、山东省科学技术发展计划(批准号: 2010GWZ20101) 和山东省高校科研发展计划(批准号：J10LG74)资助的课题.

Authors and contacts

1.
Department of Physics, Institute of Bingzhou, Bingzhou 256603, China;

2.
Institute of Electronic Engineering and Opto-electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China

Corresponding author: Du Yu-Jie, dyj@bzu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 60871012, 61171042), the Shandong Natural Science Foun-dation, China (Grant No. ZR2010FL018), the Science and Technology Development of Shandong Province, China (Grant No. 2010GWZ20101), and the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J10LG74).

参考文献

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施引文献

[1]	Fu X Q, Chang B K, Li B, Wang X H, Qiao J L 2011 Acta Phys. Sin. 60 038503 (in Chinese) [付小倩, 常本康, 李飙, 王晓晖, 乔建良 2011 038503]
[2]	Toru A, Daisuke A, Kohji N, Tomonori I 2010 Phys. Rev. B 81 245317
[3]
[4]	Rafael G H, William L, Cesar O, Mar a G M A, Jairo A R 2010 Appl. Surf. Sci. 256 6495
[5]
[6]
[7]	Li Y H, Xu P S, Pan H B, Xu F Q, Xie C K 2005 Acta Phys. Sin. 54 317 (in Chinese) [李拥华, 徐彭寿, 潘海滨, 徐法强, 谢长坤 2005 54 317]
[8]	Wu C I, Kahn A 1999 J. Appl. Phys. 86 3209
[9]
[10]
[11]	Machuca F, Sun Y, Liu Z, Ioakeimidi K, Pianetta P, Pease R F W 2002 J. Vac. Sci. Technol. B 20 2721
[12]	Turnbull A A, Evans G B 1968 J. Phys. G: Nucl. Part. Phys. 1 155
[13]
[14]	Tremsin A S, Siegmund O H W 2005 Proc. SPIE 5920 59200I-1
[15]
[16]
[17]	Maruyama T, Brachmann A, Clendenin J E, Desikan T, Garwin E L, Kirby R E, Luh D A, Turner J, Prepost R 2002 Nucl. Instrum. Methods Phys. Res. Sect. A 492 199
[18]	Siegmund O, Vallerga J, McPhate J, Malloy J, Tremsin A, Martin A, Ulmer M, Wessels B 2006 Nucl. Instrum. Methods Phys. Res. Sect. A 56 789
[19]
[20]	Liu Z, Machuca F, Pianetta P 2004 Appl. Phys. Lett. 85 1541
[21]
[22]
[23]	Machuca F, Liu Z, Maldonado J R, Coyle S T, Pianetta P, Pease R F W 2004 J. Vac. Sci. Techn. B 22 3565
[24]
[25]	Wang X H, Chang B K, Du Y J, Qiao J L 2011 Appl. Phys. Lett. 98 042102
[26]	Wang X H, Chang B K, Ling R, Gao P 2011 Appl. Phys. Lett. 98 082109
[27]
[28]
[29]	Perlin P, Jauberthie-carillon C, Itie J P, San Miguel A, Grze-gory I, Polian A 1992 Phys. Rev. B 45 83
[30]	Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Condens. Matter 14 2717
[31]
[32]
[33]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[34]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[35]
[36]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[37]
[38]	Ke F S, Fu X Y, Duan G Y, Wu S, Wang S Y, Chen L Y, Jia Y 2011 J. Infrared Millim. Waves 30 212 (in Chinese) [柯福顺, 付相宇, 段国玉, 吴松, 王松有, 陈良尧, 贾瑜 2011 红外与毫米波学报 30 212]
[39]
[40]	Pickett W E, Comput W E 1989 Phys. Rep. 9 115
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[42]
[43]	Xu P S, Deng R, Pan H B, Xu F Q, Xie C K, Li Y H, Liu F Q, Yibulaxin K 2004 Acta Phys. Sin. 53 1171(in Chinese) [徐彭寿, 邓锐, 潘海斌, 徐法强, 谢长坤, 李拥华, 刘凤琴, 易布拉欣奎热西 2004 53 1171]
[44]	Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张建敏, 陈志高, 黄志高 2009 58 1924]
[45]
[46]	Rosa A L, Neugebauer J 2006 Phys. Rev. B 73 205346
[47]
[48]	Kampen T U, Eyckeler M, MOnch W 1998 Appl. Surf. Sci. 123 28
[49]
[50]	Meycr B 2004 Phys. Rev. B 69 045416
[51]
[52]	Fang R C 2001 Spectroscopy of Solid (Hefei: China University of Science and Technology Press) (in Chinese) [方容川 2001 固体光谱学 (合肥: 中国科学技术大学出版社)]
[53]
[54]	Shen X C 2002 The Spectrum and Optical Property of Semicon-ductor (Beijing: Science Press) (in Chinese) [沈学础 2002 半导体光谱和光学性质(第二版) (北京:科学出版社)]
[55]
[56]	Chen Q, Xie Q, Yan W J 2008 Science in China Ser. G 38 825 (in Chinese) [陈茜, 谢泉, 闫万珺 2008 中国科学G辑 38 825]
[57]

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