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http://dx.doi.org/10.3740/MRSK.2010.20.9.457

Regular Distribution of -OH Fragments on a Si (001)-c(4×2) Surface by Dissociation of Water Molecules  

Lee, Soo-Kyung (Department of Materials Engineering, Korea University of Technology and Education)
Oh, Hyun-Chul (Department of Materials Engineering, Korea University of Technology and Education)
Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education)
Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education)
Baek, Seung-Bin (Department of Materials Engineering, Korea University of Technology and Education)
Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
Publication Information
Korean Journal of Materials Research / v.20, no.9, 2010 , pp. 457-462 More about this Journal
Abstract
Adsorption of a water molecule on a Si (001) surface and its dissociation were studied using density functional theory to study the distribution of -OH fragments on the Si surface. The Si (001) surface was composed of Si dimers, which buckle in a zigzag pattern below the order-disorder transition temperature to reduce the surface energy. When a water molecule approached the Si surface, the O atom of the water molecule favored the down-buckled Si atom, and the H atom of the water molecule favored the up-buckled Si atom. This is explained by the attractions between the negatively charged O of the water and the positively charged down-buckled Si atom and between the positively charged H of the water and the negatively charged up-buckled Si atom. Following the adsorption of the first water molecule on the surface, a second water molecule adsorbed on either the inter-dimer or intra-dimer site of the Si dimer. The dipole-dipole interaction of the two adsorbed water molecules led to the formation of the water dimer, and the dissociation of the water molecules occurred easily below the order-disorder transition temperature. Therefore, the 1/2 monolayer of -OH on the water-terminated Si (001) surface shows a regular distribution. The results shed light on the atomic layer deposition process of alternate gate dielectric materials, such as $HfO_2$.
Keywords
dipole-dipole interaction; dissociation; order-disorder transition; buckled Si dimer; water dimer;
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1 B. G. Willis, A. Mathew, L. S. Wielunski and R. L. Opila, J. Phys. Chem. C, 112(6), 1994 (2008).   DOI   ScienceOn
2 A. Mathew, L. S. Wielunski, R. L. Opila and B. G. Willis, ECS Transactions., 11(4), 183 (2007).
3 Y.-S. Kwon, M.-Y. Lee and J.-E. Oh, Kor. J. Mater. Res., 18(3), 148 (2008).   DOI   ScienceOn
4 L. Green, M. -Y. Ho, B. Busch, G. D. Wilk, T. Sorsch, T. Conard, B. Brijs, W. Vandervorst, P. I. Raisanen, D. Muller, M. Bude and J. Grazul, J. Appl. Phys., 92(12), 7168 (2002).   DOI   ScienceOn
5 J. -H. Cho, K. S. Kim, S. -H. Lee and M. -H. Kang, Phys. Rev. B, 61(7), 4503 (2000).   DOI   ScienceOn
6 J.-Y. Lee and J.-H. Cho, J. Phys. Chem. B., 110(37), 18455 (2006).   DOI   ScienceOn
7 K. Akagi and M. Tsukada, Surf. Sci., 438(1-3), 9 (1999).   DOI   ScienceOn
8 M. Ono, A. Kamoshida, N. Matsuura, T. Eguchi and Y. Hassegawa, Phys. B: Condens. Matter, 329-333(2), 1644 (2003).   DOI   ScienceOn
9 T. Tabata, T. Aruga and Y. Murata, Surf. Sci., 179(1), 63 (1987).
10 G. S. Hwang, Surf. Sci., 465(3), 789 (2000).   DOI   ScienceOn
11 T. Yokoyama and K. Takayanagi, Phys. Rev. B, 61(8), 5078 (2000).   DOI   ScienceOn
12 Y. Kondo, T. Amakusa, M. Iwatsuki and H. Tokumoto, Surf. Sci., 453(1-3), 318 (2000).   DOI   ScienceOn
13 G. Kresse and J. Hafner, Phys. Rev. B, 47(1), 558 (1993).   DOI   ScienceOn
14 G. Kresse and J. Furthuller, Comput. Mater. Sci., 6(1), 15 (1996).   DOI   ScienceOn
15 G. Kresse and J. Furthüller, Phys. Rev. B, 54(16), 11169 (1996).   DOI   ScienceOn
16 G. Kresse and D. Joubert, Phys. Rev. B, 59(3), 1758 (1999).   DOI   ScienceOn
17 D. Vanderbilt, Phys. Rev. B, 41(11), 7892 (1990).   DOI   ScienceOn
18 D. M. Wood and A. Zunger, J. Phys. Math. Gen., 18(9), 1343 (1985).   DOI   ScienceOn
19 P. Pulay, Chem. Phys., 73(2), 393 (1980).
20 D. Sheppard, R. Terrell and G. Henkelman, J. Chem. Phys., 128(13), 134106 (2008).   DOI   ScienceOn
21 H. F. Wilson, N. A. Marks and D. R. McKenzie, Surf. Sci., 587(3), 185 (2005).   DOI   ScienceOn