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Structural and electronic properties of clean polar ZnO surfaces are studied by using the first-principles ultra-soft pseudo-potential approach to the plane wave, based on the density functional theory. Furthermore, the relaxations, bandstructures, and densities of states for ZnO(0001) and ZnO(0001) surfaces and the N adsorption for ZnO(0001) surface are studied. The calculation results reveal that the relaxation of ZnO(0001) surface is stronger than that of ZnO(0001) surface, so ZnO(0001) surface has a better integrity. Compared with the ZnO bulk, the ZnO(0001) surface has a narrow bandgap, and big conductivity due to the delocalizing characters. However, the bandgap of the ZnO(0001) surface widens, the empty energy levels appear near the top of bandgap due to the existence of O-2p states, and the body electrons transite easily to the surface, under the thermal excitation, and resulting in negative charges.We find that the face-centered site is the stablest adsorption position of ZnO (0001) surface, and the formation energy is lowest in the first layer when N atoms are embeded in the ZnO (0001) surface. Therefore, N atoms easily accumulate on the surface layer rather than occupy the positions in the body.
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Keywords:
- density functional theory /
- first-principles /
- ZnO polar surfaces /
- N adsorption
[1] ［1］Bagnall D M, Chen Y F, Zhu Z, Koyama S, Shen M Y, Goto T, Yao T 1997 Appl. Phys. Lett. 70 2230
[2] ［2］Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys.Sin. 56 2399 (in Chinese) ［常艳玲、张琦锋、孙晖、吴锦雷 2007 56 2399］
[3] ［3］Yang J J, Fang Q Q, Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lü Q R 2007 Acta Phys.Sin. 56 1116 (in Chinese) ［杨景景、方庆清、王保明、王翠平、周军、李雁、刘艳美、吕庆荣 2007 56 1116］
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[8] ［8］Nakahara K 2004 U.S. Patent 7002179
[9] ［9］Nishidate K, Yoshizawa M, Hasegawa M 2008 Phys. Rev. B 77 035330
[10] ］Wang Y, Meyer B, Yin X, Kunat M, Langenberg D, Traeger F, Birkner A, Woll C 2005 Phys. Rev. Lett. 95 266104
[11] ］Park J S, Hong S K, Minegishi T, Park S H, Im I H, Hanada T, Cho M W, Yao T 2007 Appl. Phys. Lett. 90 201907
[12] ］Chevtchenko S A, Moore J C, zgür , Gu X, Baski A A, Morko H, Nemeth B, Nause J E 2006 Appl. Phys. Lett. 89 182111
[13] ］Segall M D, Lindan P J D, Probert M J 2002 J. Phys.: Condens. Matter 14 2717
[14] ］Vanderbilt D 1990 Phys. Rev. B 41 789
[15] ］Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] ］Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[17] ］Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[18] ］Karazhanov S Z, Ravindran P, Kjekshus A 2006 J. Appl. Phys. 100 043709
[19] ］Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[20] ］Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[21] ］Leontiev S A, Koshcheev S V, Devyatov V G, Cherkashin A E, Mikheeva E P 1997 J. Struct. Chem. 38 725
[22] ］Schrer P, Krüger P, Pollmann J 1993 Phys. Rev. B 47 6971
[23] ］Wagner M R, Haboeck U, Zimmer P, Hoffmann A, Lautenschlger S, Neumann C, Sann J, Meyer B K 2007 Proc. SPIE 6474 64740X
[24] ］Bartel T P, Wagner M R, Haboeck U, Hoffmann A, Neumann C, Lautenschlger S, Sann J, Meyer B K 2008 Proc. SPIE 6895 689502
[25] ］Mariano A N, Hanneman R E 1963 J. Appl. Phys. 34 384
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[1] ［1］Bagnall D M, Chen Y F, Zhu Z, Koyama S, Shen M Y, Goto T, Yao T 1997 Appl. Phys. Lett. 70 2230
[2] ［2］Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys.Sin. 56 2399 (in Chinese) ［常艳玲、张琦锋、孙晖、吴锦雷 2007 56 2399］
[3] ［3］Yang J J, Fang Q Q, Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lü Q R 2007 Acta Phys.Sin. 56 1116 (in Chinese) ［杨景景、方庆清、王保明、王翠平、周军、李雁、刘艳美、吕庆荣 2007 56 1116］
[4] ［4］Matsui H, Saeki H, Kawai T, Sasaki A, Yoshimoto M, Tsubaki M, Tabata H 2005 J. Vac. Sci. Technol. B 22 2454
[5] ［5］Dong Y F, Fang Z Q, Look D C, Cantwell G, Zhang J, Song J J, Brillson L J 2008 Appl. Phys. Lett. 93 072111
[6] ［6］Hong S K, Hanada T, Ko H J, Chen Y, Imai D, Araki K, Shinohara M, Saitoh K, Terauchi M, Yao T 2002 Phys. Rev. B 65 115331
[7] ［7］Losurdo M, Giangregorio M M 2005 Appl. Phys. Lett. 86 091901
[8] ［8］Nakahara K 2004 U.S. Patent 7002179
[9] ［9］Nishidate K, Yoshizawa M, Hasegawa M 2008 Phys. Rev. B 77 035330
[10] ］Wang Y, Meyer B, Yin X, Kunat M, Langenberg D, Traeger F, Birkner A, Woll C 2005 Phys. Rev. Lett. 95 266104
[11] ］Park J S, Hong S K, Minegishi T, Park S H, Im I H, Hanada T, Cho M W, Yao T 2007 Appl. Phys. Lett. 90 201907
[12] ］Chevtchenko S A, Moore J C, zgür , Gu X, Baski A A, Morko H, Nemeth B, Nause J E 2006 Appl. Phys. Lett. 89 182111
[13] ］Segall M D, Lindan P J D, Probert M J 2002 J. Phys.: Condens. Matter 14 2717
[14] ］Vanderbilt D 1990 Phys. Rev. B 41 789
[15] ］Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] ］Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[17] ］Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[18] ］Karazhanov S Z, Ravindran P, Kjekshus A 2006 J. Appl. Phys. 100 043709
[19] ］Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[20] ］Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[21] ］Leontiev S A, Koshcheev S V, Devyatov V G, Cherkashin A E, Mikheeva E P 1997 J. Struct. Chem. 38 725
[22] ］Schrer P, Krüger P, Pollmann J 1993 Phys. Rev. B 47 6971
[23] ］Wagner M R, Haboeck U, Zimmer P, Hoffmann A, Lautenschlger S, Neumann C, Sann J, Meyer B K 2007 Proc. SPIE 6474 64740X
[24] ］Bartel T P, Wagner M R, Haboeck U, Hoffmann A, Neumann C, Lautenschlger S, Sann J, Meyer B K 2008 Proc. SPIE 6895 689502
[25] ］Mariano A N, Hanneman R E 1963 J. Appl. Phys. 34 384
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