First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces

Journal of Applied Physics

Volumn 113, Issue 1, 2013, Pages

  Mun Wong, Kin ^a   Alay E Abbas, S M ^b,c   Shaukat, A ^c   Fang, Yaoguo ^a   Lei, Yong ^a  

^a ILMENAU UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF FAISALABAD   (Pakistan)

^c UNIVERSITY OF SARGODHA   (Pakistan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LAYER; BASAL PLANES; COULOMB ATTRACTION; COULOMB ENERGY; DEFECT FORMATION ENERGIES; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES INVESTIGATIONS; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GRAPHITE-LIKE STRUCTURES; INSULATING BANDS; LOCAL ORBITALS; NON-BASAL PLANE; NON-POLAR; NON-POLAR SURFACES; ORBITALS; POLAR SURFACES; STRUCTURAL PHASE TRANSFORMATIONS; STRUCTURAL STABILITIES; SURFACE-TO-VOLUME RATIO; WURZITE; ZN ATOMS; ZNO; ZNO NANOSHEETS;

BAND STRUCTURE; CALCULATIONS; CHARGE TRANSFER; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; GRAPHITE; PHASE TRANSITIONS; STABILITY; VACANCIES; ZINC; ZINC OXIDE;

ELECTRONIC PROPERTIES;

EID: 84872060761     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4772647     Document Type: Article

References (44)

1. F. M. Hossain, J. Nishii, S. Takagi, A. Ohtomo, T. Fukumura, H. Fujioka, H. Ohno, H. Koinuma, and M. Kawasaki, J. Appl. Phys. 94, 7768 (2003). 10.1063/1.1628834
2. Y. C. Wang, I. C. Leu, and M. H. Hon, J. Appl. Phys. 95, 1444 (2004). 10.1063/1.1637710
3. Y. Lei, C. H. Liang, Y. C. Wu, L. D. Zhang, and Y. Q. Mao, J. Vac. Sci. Technol. B 19, 1109 (2001). 10.1116/1.1378011
4. Y. Lei, Z. Jiao, M. H. Wu, and G. Wilde, Adv. Eng. Mater. 9, 343 (2007). 10.1002/adem.200700084
5. K. Subannajui, C. Wongchoosuk, N. Ramgir, C. Wang, Y. Yang, A. Hartel, V. Cimalla, and M. Zacharias, J. Appl. Phys. 112, 034311 (2012). 10.1063/1.4737795
6. M. Haupt, A. Ladenburger, R. Sauer, K. Thonke, R. Glass, W. Roos, J. P. Spatz, H. Rauscher, S. Riethmüller, and M. Möller, J. Appl. Phys. 93, 6252 (2003). 10.1063/1.1563845
7. W. W. Wenas, A. Yamada, K. Takahashi, M. Yoshino, and M. Konagai, J. Appl. Phys. 70, 7119 (1991). 10.1063/1.349794
8. Ü. Özgür, Ya. I. Alivov, C. Liu, A. Teke, M. A. Reshchikov, S. Doǧan, V. Avrutin, S.-J. Cho, and H. Morkoc, J. Appl. Phys. 98, 041301 (2005). 10.1063/1.1992666
9. J. Zhang, X. Zhang, L. Chen, J. Xu, L. You, H. Ye, and D. Yu, Appl. Phys. Lett. 90, 233104 (2007). 10.1063/1.2746947
10. S. Masuda, K. Kitamura, Y. Okumura, S. Miyatake, H. Tabata, and T. Kawai, J. Appl. Phys. 93, 1624 (2003). 10.1063/1.1534627
11. J. Q. Hu, Y. Bando, J. H. Zhan, Y. B. Li, and T. Sekiguchi, Appl. Phys. Lett. 83, 4414 (2003). 10.1063/1.1629788
12. P. W. Tasker, J. Phys. C: Solid State 12, 4977 (1979). 10.1088/0022-3719/12/22/036
13. B. Meyer and D. Marx, Phys. Rev. B 67, 035403 (2003). 10.1103/PhysRevB.67.035403
14. N. Moloto, S. Mpelane, L. M. Sikhwivhilu, and S. S. Ray, Int. J. Photoenergy 2012, 189069 (2012). 10.1155/2012/189069
15. J. Q. Hu, Q. Li, N. B. Wong, C. S. Lee, and S. T. Lee, Chem. Mater. 14, 1216 (2002). 10.1021/cm0107326
16. L. Zhang, L. Yin, C. Wang, N. Lun, and Y. Qi, ACS Appl. Mater. Interfaces 2, 1769 (2010). 10.1021/am100274d
17. C. Wöll, Prog. Surf. Sci. 82, 55 (2007). 10.1016/j.progsurf.2006.12. 002
18. K. M. Wong, Y. Fang, A. Devaux, L. Wen, J. Huang, L. D. Cola, and Y. Lei, Nanoscale 3, 4830 (2011). 10.1039/c1nr10806a
19. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T. S. Turner, G. Thornton, and N. M. Harrison, Phys. Rev. Lett. 86, 3811 (2001). 10.1103/PhysRevLett.86.3811
20. G. Kresse, O. Dulub, and U. Diebold, Phys. Rev. B 68, 245409 (2003). 10.1103/PhysRevB.68.245409
21. B. Meyer, Phys. Rev. B 69, 045416 (2004). 10.1103/PhysRevB.69.045416
22. C. Tusche, H. L. Meyerheim, and J. Kirschner, Phys. Rev. Lett. 99, 026102 (2007). 10.1103/PhysRevLett.99.026102
23. Z. Qin, Y. Huang, J. Qi, H. Li, J. Su, and Y. Zhang, Solid State Sci. 14, 155 (2012). 10.1016/j.solidstatesciences.2011.11.014
24. F.-B. Zheng, C.-W. Zhang, P.-J. Wang, and H.-X. Luan, J. Appl. Phys. 111, 044329 (2012). 10.1063/1.3688233
25. L. Schmidt-Mende and J. L. MacManus-Driscoll, Mater. Today 10, 40 (2007). 10.1016/S1369-7021(07)70078-0
26. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001).
27. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
29. F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse, Phys. Rev. B 77, 245202 (2008). 10.1103/PhysRevB.77.245202
30. A. Wander and N. M. Harrison, Surf. Sci. 457, L342 (2000). 10.1016/S0039-6028(00)00418-0
31. F. Claeyssens, C. L. Freeman, N. L. Allan, Y. Sun, M. N. R. Ashfold, and J. H. Harding, J. Mater. Chem. 15, 139 (2005). 10.1039/b414111c
32. C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. 95, 3851 (2004). 10.1063/1.1682673
33. Y. Wu, G. Chen, H. Ye, Y. Zhu, and S.-H. Wei, Appl. Phys. Lett. 94, 253101 (2009). 10.1063/1.3159816
34. S. J. Clark, J. Robertson, S. Lany, and A. Zunger, Phys. Rev. B 81, 115311 (2010). 10.1103/PhysRevB.81.115311
35. L. E. Halliburton, N. C. Giles, N. Y. Garces, M. Luo, C. Xu, L. Bai, and L. A. Boatner, Appl. Phys. Lett. 87, 172108 (2005). 10.1063/1.2117630
36. Y. Wang, B. Yang, N. Can, and P. D. Townsend, J. Appl. Phys. 109, 053508 (2011). 10.1063/1.3556743
37. D. R. Lide, CRC Handbook of Chemistry and Physics: A Ready-Reference Book of Chemical and Physical Data, 89 ed. (CRC, Boca Raton, FL, 2008).
38. J. M. Carlsson, Comput. Mater. Sci. 22, 24 (2001). 10.1016/S0927-0256(01) 00159-8
39. D. Q. Fang and R. Q. Zhang, J. Appl. Phys. 109, 044306 (2011). 10.1063/1.3549131
40. P. Schröer, P. Krüger, and J. Pollmann, Phys. Rev. B 49, 17092 (1994). 10.1103/PhysRevB.49.17092
41. J. E. Jaffe, N. M. Harrison, and A. C. Hess, Phys. Rev. B 49, 11153 (1994). 10.1103/PhysRevB.49.11153
42. C. B. Duke, D. E. Lessor, T. N. Horsky, G. Brandes, K. F. Canter, P. H. Lippel, A. P. Mills, A. Paton, and Y. R. Wang, J. Vac. Sci. Technol. A 7, 2030 (1989). 10.1116/1.576008
43. S. E. Chamberlin, C. J. Hirschmugl, S. T. King, H. C. Poon, and D. K. Saldin, Phys. Rev. B 84, 075437 (2011). 10.1103/PhysRevB.84.075437
44. See supplementary material at http://dx.doi.org/10.1063/1.4772647 E-JAPIAU-113-030301 for additional figures of the type-B 1 × 1 × N SS before and after minimization as well as further charge density plots and electronic band structures of the surface O-vacancy for the N × 1 × 1 SS.