First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

doi:10.1088/1674-1056/19/1/013101

中国物理B ›› 2010, Vol. 19 ›› Issue (1): 13101-013101.doi: 10.1088/1674-1056/19/1/013101

First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

黄贵洋¹, 王崇愚¹, 王建涛²

(1)Department of Physics, Tsinghua University, Beijing 100084, China; (2)Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China

收稿日期:2009-03-13 修回日期:2009-06-10 出版日期:2010-01-15 发布日期:2010-01-15
基金资助:
Project supported by ``973 Project'' of Ministry of Science and Technology of China (Grant No. 2006CB605102).

First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

Huang Gui-Yang(黄贵洋)^a)†, Wang Chong-Yu(王崇愚)^a), and Wang Jian-Tao(王建涛)^b)

^a Department of Physics, Tsinghua University, Beijing 100084, China; ^b Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China

Received:2009-03-13 Revised:2009-06-10 Online:2010-01-15 Published:2010-01-15
Supported by:
Project supported by ``973 Project'' of Ministry of Science and Technology of China (Grant No. 2006CB605102).

摘要/Abstract

摘要： A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO was performed. The O vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.

Abstract: A detailed first-principles study of the diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO was performed. The O vacancy and interstitial are found to diffuse much more easily in surface than in bulk. The Zn vacancy has a similar migration barrier for both bulk and surface, but has much smaller barrier for the diffuse-in process. The Zn interstitial is difficult to diffuse in the surface directly, but it can diffuse into the bulk relatively easily. Specific values of corresponding migration barriers are obtained.

Key words: semiconductor, surface diffusion , first-principles calculation

中图分类号: (Diffusion of other defects)

66.30.Lw

61.72.J- (Point defects and defect clusters) 68.35.Dv (Composition, segregation; defects and impurities) 68.35.Fx (Diffusion; interface formation) 68.47.Fg (Semiconductor surfaces)

黄贵洋, 王崇愚, 王建涛. First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO[J]. 中国物理B, 2010, 19(1): 13101-013101.

Huang Gui-Yang(黄贵洋), Wang Chong-Yu(王崇愚), and Wang Jian-Tao(王建涛) . First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO[J]. Chin. Phys. B, 2010, 19(1): 13101-013101.

参考文献 39

[1]	Ozgur U, Alivov Y I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J and Morkoc H 2005 J. Appl. Phys. 98 041301
[2]	Xu P S, Sun Y M, Shi C S, Xu F Q and Pan H B 2001 Chin. Phys. Lett. 18 1252
[3]	Lindner R 1952 Acta Chem. Scand. 6 457
[4]	Roberts J P and Wheeler C 1957 Philos. Mag. 2 708
[5]	Roberts J P and Wheeler C 1960 Trans. Faraday Soc. 56 570
[6]	Thomas D G 1957 J. Phys. Chem. Solids 3 229
[7]	Secco E A and Moore W J 1955 J. Chem. Phys. 23 1170
[8]	Secco E A and Moore W J 1957 J. Chem. Phys. 26 942
[9]	Moore W J and Williams E L 1959 Discuss. Faraday Soc. 28 86
[10]	Tomlins G W, Routbort J L and Mason T O 2000 J. Appl. Phys. 87 117
[11]	Nogueira M A D N, Ferraz W B and Sabioni A C S 2003 Mater. Res. 6 167
[12]	Nogueira M, Sabioni A and Ferraz W 2005 Defect Diffus. Forum 237 163
[13]	Wuensch B J and Tuller H L 1994 J. Phys. Chem. Solids 55 975
[14]	Neumann G In: Kaldis E (editor) 1981 Current Topics in Materials Science (Amsterdam: North-Holland) vol.7 p279
[15]	Vlasenko L S and Watkins G D 2005 Phys. Rev. B 72 035203
[16]	Gorelkinskii Yu V and Watkins G D 2004 Phys. Rev. B 69 115212
[17]	Coskun C, Look D C, Farlow G C and Sizelove J R 2004 Semicond. Sci. Technol. 19 752
[18]	Tuomisto F, Saarinen K, Look D C and Farlow G C 2005 Phys. Rev. B 72 085206
[19]	Glicksman M E 2000 Diffusion in Solids: Field Theory, Solid-State Principles and Applications (New York: Wiley)
[20]	Hoffman J W and Lauder I 1970 Trans. Faraday Soc. 66 2346
[21]	Robin R, Cooper A R and Heuer A H 1973 J. Appl. Phys. 44 3770
[22]	Tomlins G W, Routbort J L and Mason T O 1998 J. Am. Ceram. Soc. 81 869
[23]	Haneda H, Sakaguchi I, Watanabe A, Ishigaki T and Tanaka J 1999 J. Electroceram. 4 41
[24]	Sabioni A C S, Ramos M J F and Ferraz W B 2003 Mater. Res. 6 173
[25]	Peng C X, Weng H M, Yang X J, Ye B J, Cheng B, Zhou X Y and Han R D 2006 Chin. Phys. Lett. 23 489
[26]	Erhart P and Albe K 2006 Appl. Phys. Lett. 88 201918
[27]	Janotti A and van de Walle C G 2007 Phys. Rev. B 76 165202
[28]	Huang G Y, Wang C Y and Wang J T 2009 Solid State Commun. 149 199
[29]	Meyer B 2004 Phys. Rev. B 69 045416
[30]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[31]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[32]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33]	Bl?chl P E 1994 Phys. Rev. B 50 17953
[34]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[35]	Henkelman G, Johannesson G and Jonsson H 2000 Progress on Theoretical Chemistry and Physics (Dordrecht: Kluwer Academic Publishers) p269
[36]	Henkelman G, Uberuaga B P and Jonsson H 2000 J. Chem. Phys. 113 9901
[37]	The implementations of the climbing image nudged elastic band and the dimer method for VASP were obtained from http://theory.cm.utexas.edu/henkelman
[38]	Huang G Y, Wang C Y and Wang J T 2009 J. Phys. Condens. Matter 21 195403
[39]	Seebauer E G and Kratzer M C 2006 Mater. Sci. Eng. R-Rep. 55 57

First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

First-principles study of diffusion behaviour of point defects in the O-terminated (0001) surface in wurtzite ZnO

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