First-principles study of the electronic structure and optical properties of GaN(0001) surface

Du Yu-Jie; Chang Ben-Kang; Zhang Jun-Ju; Li Biao; Wang Xiao-Hui

doi:10.7498/aps.61.067101

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:

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).

References

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Cited By

[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
[41]
[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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Vol. 61, Issue 6 - 2012-03-20

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