Modeling ZnO phases using a periodic approach: From bulk to surface and beyond

Journal of Chemical Physics

Volumn 131, Issue 4, 2009, Pages

  Labat, Fŕd́ric ^a   Ciofini, Ilaria ^a   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION MODES; COMPLEX MOLECULES; COMPUTATIONAL PROTOCOLS; DENSITY OF STATE; DYE-SENSITIZED SOLAR CELLS; HYBRID DENSITY; HYBRID FUNCTIONALS; IN-SILICO; NEW SYSTEM; ORGANIC MOLECULES; PERDEW-BURKE-ERNZERHOF; PHOTOVOLTAIC APPLICATIONS; SEMI-CONDUCTOR SURFACES; STABLE ADSORPTION; ZNO;

ADSORPTION; FORMIC ACID; ORGANIC ACIDS; PHASE INTERFACES; SEMICONDUCTING ORGANIC COMPOUNDS; SEMICONDUCTING ZINC COMPOUNDS; ZINC OXIDE;

SOLAR CELLS;

EID: 68249124501     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3179752     Document Type: Article

References (102)

1. W. R. Duncan and O. V. Prezdho, Annu. Rev. Phys. Chem. 0066-426X 58, 143 (2007). 10.1146/annurev.physchem.58.052306.144054 (Pubitemid 46877588)
2. F. -T. Kong, S. -Y. Dei, and K. -J. Wang, " Review of Recent Progress in Dye-Sensitized Solar Cells. ", Adv. OptoElectron. (2007).
3. K. Kalyanasundaram and M. Grätzel, Coord. Chem. Rev. 0010-8545 177, 347 (1998). 10.1016/S0010-8545(98)00189-1
4. M. A. Green, K. Emery, D. L. King, Y. Hishikawa, and W. Warta, Prog. Photovoltaics 14, 455 (2006). 10.1002/pip.720
5. B. O'Regan and M. Grätzel, Nature (London) 0028-0836 353, 737 (1991). 10.1038/353737a0 (Pubitemid 21738149)
6. T. Yoshida and H. Minoura, Adv. Mater. (Weinheim, Ger.) 0935-9648 12, 1219 (2000). 10.1002/1521-4095(200008)12:16<1219::AID-ADMA1219>3.0.CO;2-5
7. T. Yoshida, T. Pauport́, D. Lincot, T. Oekermann, and H. Minoura, J. Electrochem. Soc. 0013-4651 150, C608 (2003). 10.1149/1.1598213
8. T. Yoshida, M. Iwaya, H. Ando, T. Oekermann, K. Nonomura, D. Schlettwein, D. Wöhrle, and H. Minoura, Chem. Commun. (Cambridge) 1359-7345 4, 400 (2004). 10.1039/b312127e
9. X. Liu, Y. Luo, H. Li, Y. Fan, Z. Yu, Y. Lin, L. Chen, and Q. Meng, Chem. Commun. (Cambridge) 1359-7345 27, 2847 (2007). 10.1039/b700472a (Pubitemid 47035545)
10. P. Persson, S. Lunell, P. A. Brühwiler, J. Schnadt, S. Södergren, J. N. O'Shea, O. Karis, H. Siegbahn, N. Mrtensson, M. Bassler, and L. Patthey, J. Chem. Phys. 0021-9606 112, 3945 (2000). 10.1063/1.480945
11. J. Schnadt, P. A. Brühwiler, L. Patthey, J. N. O'Shea, S. Södergren, M. Odelius, R. Åhuja, O. Karis, M. Bässler, P. Persson, H. Siegbahn, S. Lunell, and N. Mrtensson, Nature (London) 0028-0836 418, 620 (2002). 10.1038/nature00952 (Pubitemid 34893196)
12. P. Persson and M. J. Lundqvist, J. Phys. Chem. B 1089-5647 109, 11918 (2005). 10.1021/jp050513y
13. P. Persson, M. J. Lundqvist, R. Ernstorfer, W. A. Goddard, and F. Willig, J. Chem. Theory Comput. 1549-9618 2, 441 (2006). 10.1021/ct050141x
14. M. J. Lundqvist, M. Nilsing, P. Persson, and S. Lunell, Int. J. Quantum Chem. 0020-7608 106, 3214 (2006). 10.1002/qua.21088 (Pubitemid 44726702)
15. M. J. Lundqvist, M. Nilsing, S. Lunell, B. Akermark, and P. Persson, J. Phys. Chem. B 1089-5647 110, 20513 (2006). 10.1021/jp064045j (Pubitemid 44810770)
16. F. De Angelis, A. Tilocca, and A. Selloni, J. Am. Chem. Soc. 0002-7863 126, 15024 (2004). 10.1021/ja045152z (Pubitemid 39557251)
17. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL03 User's Manual, Universit̀ di Torino, Torino, 2003.
18. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3179752 E-JCPSA6-131-068928.
19. C. M. Zicovich-Wilson, LoptCG (Shell Procedure for Numerical Gradient Optimizations) (Instituto de Tecnología Química, Valencia, 1998).
20. M. R. Hestenes and E. Stiefel, J. Res. Natl. Bur. Stand. 0160-1741 49, 409 (1952).
21. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930). 10.1017/S0305004100016108
22. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 0008-4204 58, 1200 (1980).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
25. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
26. C. Adamo and V. Barone, J. Chem. Phys. 0021-9606 110, 6158 (1999). 10.1063/1.478522
27. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 0021-9606 110, 5029 (1999). 10.1063/1.478401
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
29. R. Dovesi, B. Civalleri, R. Orlando, C. Roetti, and V. R. Saunders, Ab Initio Quantum Simulation in Solid State Chemistry 1, Reviews in Computational Chemistry, Vol. 21, edited by, K. B. Lipkowitz, R. Larter, and, T. R. Cundari, (Wiley-VCH, New York, 2005), pp. 1-125.
30. K. Doll, Comput. Phys. Commun. 0010-4655 137, 74 (2001). 10.1016/S0010-4655(01)00172-2 (Pubitemid 32491716)
31. B. Civalleri, Ph. D'Arco, R. Orlando, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett. 0009-2614 348, 131 (2001). 10.1016/S0009-2614(01)01081-8 (Pubitemid 33628573)
32. P. Durand and J. -C. Barthelat, Theor. Chim. Acta 0040-5744 38, 283 (1975). 10.1007/BF00963468
33. J. -C. Barthelat and P. Durand, Gazz. Chim. Ital. 0016-5603 108, 225 (1978).
34. J. -C. Barthelat, P. Durand, and A. Serafini, Mol. Phys. 0026-8976 33, 159 (1977). 10.1080/00268977700103141
35. P. J. Hay and W. R. Wadt, J. Chem. Phys. 0021-9606 82, 270 (1985). 10.1063/1.448799
36. P. J. Hay and W. R. Wadt, J. Chem. Phys. 0021-9606 82, 284 (1985). 10.1063/1.448800
37. P. J. Hay and W. R. Wadt, J. Chem. Phys. 0021-9606 82, 299 (1985). 10.1063/1.448975
38. B. Meyer and D. Marx, Phys. Rev. B 0163-1829 67, 035403 (2003). 10.1103/PhysRevB.67.035403
39. The fine, extrafine, and ultrafine integration correspond to the 6 6 6 6 12, 7 7 7 7 14, and 20 20 20 20 30 settings of the ITOL keyword in the CRYSTAL code, respectively.
40. C. Pisani, Quantum-Mechanical Ab-Initio Calculation of the Properties of Crystalline Materials, Lecture Notes in Chemistry, Vol. 67, edited by, C. Pisani, (Springer-Verlag, Berlin, 1996), pp. 227-244.
41. E. Keller, SCHAKAL99, a program for the graphic representation of molecular and crystallographic models, Kristallographisches Institut, Universität Freiburg, Freiburg, 1999.
42. Ü. Özgür, Ya. I. Alivov, C. Liu, A. Teke, M. A. Reshchikov, S. Doǧan, V. Avrutin, S. -J. Cho, and H. Morko̧, J. Appl. Phys. 0021-8979 98, 041301 (2005). 10.1063/1.1992666 (Pubitemid 41348664)
43. Y. Noel, M. Llunell, R. Orlando, P. D'Arco, and R. Dovesi, Phys. Rev. B 0163-1829 66, 214107 (2002). 10.1103/PhysRevB.66.214107
44. J. Uddin and G. E. Scuseria, Phys. Rev. B 0163-1829 74, 245115 (2006). 10.1103/PhysRevB.74.245115 (Pubitemid 44970418)
45. F. Labat, Ph. Baranek, C. Domain, C. Minot, and C. Adamo, J. Chem. Phys. 0021-9606 126, 154703 (2007). 10.1063/1.2717168 (Pubitemid 46644950)
46. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 118, 8207 (2003). 10.1063/1.1564060
47. R. Laskowski and N. E. Christensen, Phys. Rev. B 0163-1829 73, 045201 (2006). 10.1103/PhysRevB.73.045201 (Pubitemid 43270673)
48. P. Schröer, P. Krüger, and J. Pollmann, Phys. Rev. B 0163-1829 47, 6971 (1993). 10.1103/PhysRevB.47.6971
49. A. F. Kohan, G. Ceder, D. Morgan, and C. G. Van de Walle, Phys. Rev. B 0163-1829 61, 15019 (2000). 10.1103/PhysRevB.61.15019
50. P. Erhart, A. Klein, and K. Albe, Phys. Rev. B 0163-1829 72, 085213 (2005). 10.1103/PhysRevB.72.085213 (Pubitemid 41509243)
51. A. Dal Corso, M. Posternak, R. Resta, and A. Baldereschi, Phys. Rev. B 0163-1829 50, 10715 (1994). 10.1103/PhysRevB.50.10715
52. W. R. L. Lambrecht, A. V. Rodina, S. Limpijumnong, B. Segall, and B. K. Meyer, Phys. Rev. B 0163-1829 65, 075207 (2002). 10.1103/PhysRevB.65.075207
53. J. E. Jaffe, J. A. Snyder, Z. Lin, and A. C. Hess, Phys. Rev. B 0163-1829 62, 1660 (2000). 10.1103/PhysRevB.62.1660
54. F. Corá, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) 0081-5993 113, 171 (2004).
55. K. Hümmer, Phys. Status Solidi B 0370-1972 56, 249 (1973). 10.1002/pssb.2220560124
56. M. Usuda, N. Hamada, T. Kotani, and M. van Schilfgaarde, Phys. Rev. B 0163-1829 66, 125101 (2002). 10.1103/PhysRevB.66.125101
57. S. Massidda, R. Resta, M. Posternak, and A. Baldereschi, Phys. Rev. B 0163-1829 52, R16977 (1995). 10.1103/PhysRevB.52.R16977
58. X. Feng, J. Phys.: Condens. Matter 0953-8984 16, 4251 (2004). 10.1088/0953-8984/16/24/007
59. C. H. Patterson, Phys. Rev. B 0163-1829 74, 144432 (2006). 10.1103/PhysRevB.74.144432 (Pubitemid 44660059)
60. A. Wander and N. M. Harrison, Surf. Sci. 0039-6028 457, L342 (2000). 10.1016/S0039-6028(00)00418-0 (Pubitemid 30870640)
61. D. Jacquemin, E. A. Perp̀te, I. Ciofini, and C. Adamo, Acc. Chem. Res. 0001-4842 42, 326 (2009). 10.1021/ar800163d
62. D. Scarano, G. Spoto, S. Bordiga, A. Zecchina, and C. Lamberti, Surf. Sci. 0039-6028 276, 281 (1992). 10.1016/0039-6028(92)90716-J (Pubitemid 23559500)
63. F. Runge and W. Göpel, Z. Phys. Chem., Neue Folge 0044-3336 123, 173 (1980).
64. C. B. Duke, R. J. Meyer, A. Paton, and P. Mark, Phys. Rev. B 18, 4225 (1978).
65. W. Göpel, J. Pollmann, I. Ivanov, and B. Reihl, Phys. Rev. B 0163-1829 26, 3144 (1982). 10.1103/PhysRevB.26.3144
66. Y. R. Wang and C. B. Duke, Surf. Sci. 0039-6028 192, 309 (1987).
67. P. Schröer, P. Krüger, and J. Pollmann, Phys. Rev. B 0163-1829 49, 17092 (1994). 10.1103/PhysRevB.49.17092
68. J. E. Jaffe, N. M. Harrison, and A. C. Hess, Phys. Rev. B 0163-1829 49, 11153 (1994). 10.1103/PhysRevB.49.11153
69. N. Jedrecy, S. Gallini, M. Sauvage-Simkin, and R. Pinchaux, Surf. Sci. 0039-6028 460, 136 (2000). 10.1016/S0039-6028(00)00525-2
70. I. Ivanov and J. Pollmann, Phys. Rev. B 0163-1829 24, 7275 (1981). 10.1103/PhysRevB.24.7275
71. P. Zapol, J. B. Jaffe, and A. C. Hess, Surf. Sci. 0039-6028 422, 1 (1999). 10.1016/S0039-6028(98)00750-X
72. J. E. Jaffe and A. C. Hess, J. Chem. Phys. 0021-9606 104, 3348 (1996). 10.1063/1.471097
73. F. Labat, Ph. Baranek, and C. Adamo, J. Chem. Theory Comput. 1549-9618 4, 341 (2008). 10.1021/ct700221w
74. A. Wander, F. Schedin, P. Steadman, A. Norris, R. McGrath, T. S. Turner, G. Thornton, and N. M. Harrison, Phys. Rev. Lett. 0031-9007 86, 3811 (2001). 10.1103/PhysRevLett.86.3811 (Pubitemid 32425342)
75. A. Filippetti, V. Fiorentini, G. Cappellini, and A. Bosin, Phys. Rev. B 0163-1829 59, 8026 (1999). 10.1103/PhysRevB.59.8026
76. J. P. LaFemina, Surf. Sci. Rep. 0167-5729 16, 137 (1992). 10.1016/0167-5729(92)90014-3
77. H. Nakatsuji, M. Yoshimoto, Y. Umemura, S. Takagi, and M. Hada, J. Phys. Chem. 0022-3654 100, 694 (1996). 10.1021/jp9504581
78. C. T. Au, W. Hirsch, and W. Hirschwald, Surf. Sci. 0039-6028 199, 507 (1988). 10.1016/0039-6028(88)90918-1
79. R. Davis, J. F. Walsh, C. A. Muryn, G. Thornton, V. R. Dhanak, and K. C. Prince, Surf. Sci. Lett. 0167-2584 298, L196 (1993). 10.1016/0039-6028(93)90073- S
80. S. Crook, H. Dhariwal, and G. Thornton, Surf. Sci. 0039-6028 382, 19 (1997). 10.1016/S0039-6028(97)00073-3
81. Y. Noto, K. Fukuda, T. Onishi, and K. Tamaru, Trans. Faraday Soc. 0014-7672 63, 3081 (1967). 10.1039/tf9676303081
82. W. T. Petrie and J. M. Vohs, Surf. Sci. 0039-6028 245, 315 (1991). 10.1016/0039-6028(91)90033-O
83. S. Akhter, W. H. Cheng, K. Lui, and H. H. Kung, J. Catal. 0021-9517 85, 437 (1984). 10.1016/0021-9517(84)90233-1
84. S. Tanaka, M. Onchi, and M. Nishijima, J. Chem. Phys. 0021-9606 91, 2712 (1989). 10.1063/1.456981
85. M. Bowker, H. Houghton, and K. C. Waugh, J. Chem. Soc., Faraday Trans. 1 0300-9599 77, 3023 (1981). 10.1039/f19817703023
86. S. L. Parrott, J. S. Rogers, and J. M. White, Appl. Surf. Sci. 1, 443 (1978). 10.1016/0378-5963(78)90023-5
87. Y. -K. Sun and W. H. Weinberg, J. Chem. Phys. 0021-9606 94, 4587 (1991). 10.1063/1.460587
88. H. Onishi, T. Aruga, C. Egawa, and Y. Iwasawa, Surf. Sci. 0039-6028 193, 33 (1988). 10.1016/0039-6028(88)90321-4
89. A. Vittadini, A. Selloni, F. P. Rotzinger, and M. Gratzel, J. Phys. Chem. B 1089-5647 104, 1300 (2000). 10.1021/jp993583b
90. F. Solymosi, J. Kiss, and I. Kovács, Surf. Sci. 0039-6028 192, A557 (1987).
91. J. L. Falconer and R. J. Madix, Surf. Sci. 0039-6028 46, 473 (1974). 10.1016/0039-6028(74)90321-5
92. P. A. Stevens, R. J. Madix, and J. Stör, Surf. Sci. 0039-6028 230, 1 (1990). 10.1016/0039-6028(90)90011-V
93. P. Persson and L. Ojamäe, Chem. Phys. Lett. 0009-2614 321, 302 (2000). 10.1016/S0009-2614(00)00347-X
94. P. Persson, S. Lunell, and L. Ojamäe, Int. J. Quantum Chem. 0020-7608 89, 172 (2002). 10.1002/qua.10316 (Pubitemid 34933765)
95. M. Yoshimoto, S. Takagi, Y. Umemura, M. Hada, and H. Nakatsuji, J. Catal. 0021-9517 173, 53 (1998). 10.1006/jcat.1997.1889
96. N. U. Zhanpeisov, H. Nakatsuji, M. Hada, and M. Yoshimoto, J. Mol. Catal. A: Chem. 1381-1169 118, 69 (1997). 10.1016/S1381-1169(96)00382-2 (Pubitemid 27167687)
97. F. Labat and C. Adamo, J. Phys. Chem. C 1932-7447 111, 15034 (2007). 10.1021/jp074349l (Pubitemid 350068885)
98. H. Karzel, W. Potzel, M. Köfferlein, W. Schiessl, M. Steiner, U. Hiller, G. M. Kalvius, D. W. Mitchell, T. P. Das, P. Blaha, K. Schwarz, and M. P. Pasternak, Phys. Rev. B 0163-1829 53, 11425 (1996). 10.1103/PhysRevB.53.11425
99. L. Ley, R. A. Pollak, F. R. McFeely, S. P. Kowalczyk, and D. A. Shirley, Phys. Rev. B 9, 600 (1974).
100. G. Zwicker and K. Jacobi, Solid State Commun. 0038-1098 54, 701 (1985). 10.1016/0038-1098(85)90591-5
101. C. J. Vesely, R. L. Hengehold, and D. W. Langer, Phys. Rev. B 5, 2296 (1972).
102. R. A. Powell, W. E. Spicer, and J. C. McMenamin, Phys. Rev. B 6, 3056 (1972).