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By using the first-principles method, we study the relative stabilities and the thermal ionization energies of the doped Li (LiZn) in the different atomic layers for both the non-polar and polar surfaces. Our calculations indicate that the LiZn in the surface region is more stable than in the ZnO bulk, and the thermal ionization energy of the LiZn in the surface region is considerably bigger than in the ZnO bulk. So, the surface of ZnO film degrades the p-type conductivity of the Li-doped film significantly, which is important for the p-type doping in the low-dimensional ZnO system. Furthermore, we find that the observed difference in thermal ionization energy of LiZn between a surface and bulk actually stems from the different distributions of the electrostatic potentials between a surface and bulk.R66
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Keywords:
- the first-principles /
- ZnO surfaces /
- p-type conductivity /
- thermal ionization energy
[1] Chang Y L, Zhang Q F, Sun H W, Jing L 2007 Acta Phys. Sin. 56 2399 (in Chinese) [常艳玲, 张琦锋, 孙晖吴, 锦雷 2007 物理学报 56 2399]
[2] Yang J J, Fang Q Q,Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lu 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 物理学报 56 1116]
[3] Look D C 2001 Mater. Sci. Eng. B 80 383
[4] Look D C, Claflin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. (a) 201 2203
[5] Huang M H, Mao S, Feick H, Yan H, Wu Y, Kind H, Weber E, Russo R, Yang P D 2001 Science 292 1897
[6] Law M, Greene L E, Johnson J C, Saykally R, Yang P D 2005 Nature Materials 4 455
[7] Komatsu M, Ohashi N, Sakaguchi I, Hishita S, Haneda H 2002 Appl. Surf. Sci. 189 349
[8] Vandewalle C G 2000 Phys. Rev. Lett. 85 1012
[9] Zhang S B, Wei, S H, Zunger A 2001 Phys. Rev. B 63 075205
[10] Look D C, Farlow G C, Reunchan P, Limpijumnong S, Zhang S B, Nordlund K 2005 Phys. Rev. Lett. 95 225502
[11] Janotti A, Vandewalle C G 2007 Phys. Rev. B 76 165202
[12] Oba F, Togo A, Tanaka I, Paier J, Kresse G 2008 Phys. Rev. B 77 245202
[13] Kim Y S, Park C H 2009 Phys. Rev. Lett. 102 086403
[14] Meyer B, Marx D 2003 Phys. Rev. B 67 035403
[15] Meyer B, Marx D 2004 Phys. Rev. B 69 235420
[16] Look D C, Mosbacker H L, Strzhemechny Y M, Brillson L J 2005 Superlattices Microstruct 38 406
[17] Look D C 2007 Surf. Sci. 601 5315
[18] Chambers S A 2007 Surf. Sci. 601 5313
[19] Schmidt O, Kiesel P, Ehrentraut D, Fukuda T, Johnson N M 2007 Appl. Phys. A: Mater. Sci. Process 88 71
[20] Allen M W, Swartz C H, Myers T H, Veal T D, Mcconville C F, Durbin1 S M 2010 Phys. Rev. B 81 075211
[21] Pashley M D 1989 Phys. Rev. B 40 10481
[22] Chadi D J 1987 J. Vac. Sci. Technol. A 5 834
[23] Duke C B 1996 Chem. Rev. 96 1237
[24] Zhang L, Wang E G, Xue Q K, Zhang S B, Zhang Z 2006 Phys. Rev. Lett. 97 126103
[25] Ordejon P , Artacho E, Soler J M 1996 Phys. Rev. B 53 R10441
[26] Sanchezportal D, Ordejon P, Artacho E, Soler J M 1997 Int. J. Quantum Chem. 65 453
[27] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P, Sanchezportal D 2002 J. Phys.: Condens. Matter 14 2745
[28] Troullier N, Martins J L 1993 Phys. Rev. B 43 1991
[29] L. Kleinman and D. M. Bylander 1982 Phys. Rev. Lett. 48 1425
[30] Bylander D M, Kleinman L 1990 Phys. Rev. B 41 907
[31] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[32] Vandewalle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851
[33] Park C H, Zhang S B, Wei S H 2002 Phys. Rev. B 66 073202
[34] Wardle M G, Goss J P, Briddon P R 2005 Phys. Rev. B 71 155205
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[1] Chang Y L, Zhang Q F, Sun H W, Jing L 2007 Acta Phys. Sin. 56 2399 (in Chinese) [常艳玲, 张琦锋, 孙晖吴, 锦雷 2007 物理学报 56 2399]
[2] Yang J J, Fang Q Q,Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lu 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 物理学报 56 1116]
[3] Look D C 2001 Mater. Sci. Eng. B 80 383
[4] Look D C, Claflin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. (a) 201 2203
[5] Huang M H, Mao S, Feick H, Yan H, Wu Y, Kind H, Weber E, Russo R, Yang P D 2001 Science 292 1897
[6] Law M, Greene L E, Johnson J C, Saykally R, Yang P D 2005 Nature Materials 4 455
[7] Komatsu M, Ohashi N, Sakaguchi I, Hishita S, Haneda H 2002 Appl. Surf. Sci. 189 349
[8] Vandewalle C G 2000 Phys. Rev. Lett. 85 1012
[9] Zhang S B, Wei, S H, Zunger A 2001 Phys. Rev. B 63 075205
[10] Look D C, Farlow G C, Reunchan P, Limpijumnong S, Zhang S B, Nordlund K 2005 Phys. Rev. Lett. 95 225502
[11] Janotti A, Vandewalle C G 2007 Phys. Rev. B 76 165202
[12] Oba F, Togo A, Tanaka I, Paier J, Kresse G 2008 Phys. Rev. B 77 245202
[13] Kim Y S, Park C H 2009 Phys. Rev. Lett. 102 086403
[14] Meyer B, Marx D 2003 Phys. Rev. B 67 035403
[15] Meyer B, Marx D 2004 Phys. Rev. B 69 235420
[16] Look D C, Mosbacker H L, Strzhemechny Y M, Brillson L J 2005 Superlattices Microstruct 38 406
[17] Look D C 2007 Surf. Sci. 601 5315
[18] Chambers S A 2007 Surf. Sci. 601 5313
[19] Schmidt O, Kiesel P, Ehrentraut D, Fukuda T, Johnson N M 2007 Appl. Phys. A: Mater. Sci. Process 88 71
[20] Allen M W, Swartz C H, Myers T H, Veal T D, Mcconville C F, Durbin1 S M 2010 Phys. Rev. B 81 075211
[21] Pashley M D 1989 Phys. Rev. B 40 10481
[22] Chadi D J 1987 J. Vac. Sci. Technol. A 5 834
[23] Duke C B 1996 Chem. Rev. 96 1237
[24] Zhang L, Wang E G, Xue Q K, Zhang S B, Zhang Z 2006 Phys. Rev. Lett. 97 126103
[25] Ordejon P , Artacho E, Soler J M 1996 Phys. Rev. B 53 R10441
[26] Sanchezportal D, Ordejon P, Artacho E, Soler J M 1997 Int. J. Quantum Chem. 65 453
[27] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P, Sanchezportal D 2002 J. Phys.: Condens. Matter 14 2745
[28] Troullier N, Martins J L 1993 Phys. Rev. B 43 1991
[29] L. Kleinman and D. M. Bylander 1982 Phys. Rev. Lett. 48 1425
[30] Bylander D M, Kleinman L 1990 Phys. Rev. B 41 907
[31] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[32] Vandewalle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851
[33] Park C H, Zhang S B, Wei S H 2002 Phys. Rev. B 66 073202
[34] Wardle M G, Goss J P, Briddon P R 2005 Phys. Rev. B 71 155205
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