First principles study of bonding, adhesion, and electronic structure at the Cu2O(111)/ZnO 10 1 ̄ 0 interface

Surface Science

Volumn 618, Issue , 2013, Pages 62-71

  Bendavid, Leah Isseroff ^a   Carter, Emily A ^a  

^a Princeton University   (United States)

Author keywords

Adhesion energy; Cuprous oxide; Density functional theory; Electronic properties; Semiconductor interface; Zinc oxide

Indexed keywords

ADHESION ENERGY; ATOMIC-LEVEL INTERACTIONS; BONDING INTERACTIONS; CHARGE-DENSITY ANALYSIS; COATING THICKNESS; CUPROUS OXIDE; FIRST-PRINCIPLES STUDY; SEMICONDUCTOR INTERFACES;

ADHESION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; THICKNESS MEASUREMENT; ZINC SULFIDE;

ZINC OXIDE;

EID: 84885624134     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.07.027     Document Type: Article

References (65)

1. S.L. Meisel, J.P. McCullough, C.H. Lechthaler, and P.B. Weisz Chemtech 2 1976 86
2. C.D. Chang, C.D. Chang, Production of Gasoline Hydrocarbons, U.S. Patent 3928483, 1975.
3. F.G. Dwyer, F.V. Hanson, A.B. Schwartz, Conversion of Methanol to Gasoline Product, U.S. Patent 4035430, 1977.
4. K. Klier Adv. Catal. 31 1982 243
5. J.B. Bulko, R.G. Herman, K. Klier, and G.W. Simmons J. Phys. Chem. 83 1979 3118
6. Y. Kanai, T. Watanabe, T. Fujitani, T. Uchijima, and J. Nakamura Catal. Lett. 38 1996 157
7. E.I. Solomon, P.M. Jones, and J.A. May Chem. Rev. 93 1993 2623
8. J. Frese J. Electrochem. Soc. 138 1991 3338
9. M. Le, M. Ren, Z. Zhang, P.T. Sprunger, R.L. Kurtz, and J.C. Flake J. Electrochem. Soc. 158 2011 E45
10. M. Hara, T. Kondo, M. Komoda, S. Ikeda, J.N. Kondo, K. Domen, M. Hara, K. Shinohara, and A. Tanaka Chem. Commun. 1998 357
11. G. Ghadimkhani, N.R. de Tacconi, W. Chanmanee, C. Janaky, and K. Rajeshwar Chem. Commun. 49 2013 1297
12. M.F. Chung, and H.E. Farnsworth Surf. Sci. 22 1970 93
13. A. Wander, and N.M. Harrison Surf. Sci. 468 2000 L851
14. A. Wander, and N.M. Harrison Surf. Sci. 457 2000 L342
15. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T.S. Turner, G. Thornton, and N.M. Harrison Phys. Rev. Lett. 86 2001 3811
16. B. Meyer, and D. Marx Phys. Rev. B 67 2003 035403
17. V.E. Henrich, and P.A. Cox The Surface Science of Metal Oxides 1996 Cambridge University Press
18. L.I. Bendavid, E.A. Carter, (2013) (submitted for publication).
19. A. Soon, M. Todorova, B. Delley, and C. Stampfl Phys. Rev. B 75 2007 125420
20. A. Soon, M. Todorova, B. Delley, and C. Stampfl Phys. Rev. B 76 2007 129902
21. A. Önsten, M. Göthelid, and U.O. Karlsson Surf. Sci. 603 2009 257
22. J. Heyd, G.E. Scuseria, and M. Ernzerhof J. Chem. Phys. 118 2003 8207
23. J. Heyd, and G.E. Scuseria J. Chem. Phys. 120 2004 7274
24. J. Heyd, and G.E. Scuseria J. Chem. Phys. 121 2004 1187
25. V.I. Anisimov, J. Zaanen, and O.K. Andersen Phys. Rev. B 44 1991 943
26. S.L. Dudarev, A.I. Liechtenstein, M.R. Castell, G.A.D. Briggs, and A.P. Sutton Phys. Rev. B 56 1997 4900
27. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
28. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
29. L.Y. Isseroff, and E.A. Carter Phys. Rev. B 85 2012 235142
30. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
31. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
32. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
33. J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
34. V.N. Staroverov, G.E. Scuseria, J. Tao, and J.P. Perdew Phys. Rev. B 69 2004 075102
35. J. Uddin, and G.E. Scuseria Phys. Rev. B 74 2006 245115
36. C.A. Swarts, W.A. Goddard, and T.C. McGill J. Vac. Sci. Technol. 17 1980 982
37. C.B. Duke, R.J. Meyer, A. Paton, and P. Mark Phys. Rev. B 18 1978 4225
38. H. Morkoç, and Ü. Özgür Zinc Oxide: Fundamentals, Materials and Device Technology 2009 Wiley-VCH
39. Y.R. Wang, and C.B. Duke Surf. Sci. 192 1987 309
40. J.E. Jaffe, N.M. Harrison, and A.C. Hess Phys. Rev. B 49 1994 11153
41. P. Schröer, P. Krüger, and J. Pollmann Phys. Rev. B 49 1994 17092
42. K.H. Schulz, and D.F. Cox Phys. Rev. B 43 1991 1610
43. M.M. Islam, B. Diawara, V. Maurice, and P. Marcus J. Mol. Struct. (THEOCHEM) 903 2009 41
44. A. Soon, T. Sohnel, and H. Idriss Surf. Sci. 579 2005 131
45. H. Wilmer, M. Kurtz, K.V. Klementiev, O.P. Tkachenko, W. Grünert, O. Hinrichsen, A. Birkner, S. Rabe, K. Merz, M. Driess, C. Wöll, and M. Muhler Phys. Chem. Chem. Phys. 5 2003 4736
46. K. Ozawa, Y. Oba, and K. Edamoto Surf. Sci. 603 2009 2163
47. O. Dulub, M. Batzill, and U. Diebold Top. Catal. 36 2005 65
48. O. Warschkow, K. Chuasiripattana, M.J. Lyle, B. Delley, and C. Stampfl Phys. Rev. B 84 2011 125311
49. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
50. P.E. Blöchl Phys. Rev. B 50 1994 17953
51. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505
52. A.V. Krukau, O.A. Vydrov, A.F. Izmaylov, and G.E. Scuseria J. Chem. Phys. 125 2006 224106
53. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
54. F.D. Murnaghan Proc. Natl. Acad. Sci. U. S. A. 30 1944 244
55. B.C. Bolding, and E.A. Carter Mol. Simul. 9 1992 269
56. H. Dixit, R. Saniz, D. Lamoen, and B. Partoens Comput. Phys. Commun. 182 2011 2029
57. C. Friedrich, M.C. Müller, S. Blügel, arXiv:1102.3255 (2011).
58. H. Liu, Y. Ding, M. Somayazulu, J. Qian, J. Shu, D. Häusermann, and H. Mao Phys. Rev. B 71 2005 212103
59. E.H. Kisi, and M.M. Elcombe Acta Crystallogr. C 45 1989 1867
60. L. Gerward, and J.S. Olsen J. Synchrotron Radiat. 2 1995 233
61. S. Desgreniers Phys. Rev. B 58 1998 14102
62. V. Srikant, and D.R. Clarke J. Appl. Phys. 83 1998 5447
63. R.A. Powell, W.E. Spicer, and J.C. McMenamin Phys. Rev. Lett. 27 1971 97
64. W. Tang, E. Sanville, and G. Henkelman J. Phys. Condens. Matter 21 2009 084204
65. H. Gerischer J. Electroanal. Chem. Interfacial Electrochem. 82 1977 133