Initial Surface Reactions Mechanisms of Atomic Layer Deposition TiO₂ on H/Si(100)-2×1 Surface

Abstract:

The initial surface reaction mechanisms of atomic layer deposition TiO₂ on H/Si (100 )-2×1 surface using Ti (OCH₃)₄ and H₂O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti (OCH₃)₄ and H₂O half-reactions. The adsorption energy of Ti (OCH₃)₄ on H/Si (100)2×1 surface is only-2.4 kJ/mol. The overall reaction of Ti (OCH₃)₄ is exothermic, which indicates that Ti (OCH₃)₄ half-reactions are favorable on thermodynamic. Howerver, H₂O half-reactions are endothermic and thermodynamically unfavorable.

• Periodical: Advanced Materials Research (Volumes 750-752)
• Pages: 1052-1056
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.750-752.1052
• Online since: August 2013
• Authors: Guang Fen Zhou, Jie Ren, Shao Wen Zhang
• Keywords: Atomic Layer Deposition, Density Functional Theory (DFT), Titanium Dioxide (TiO₂)

References

[1] J. Aarik, A. Aidla, T. Uustare, V. Sammelselg: J. Cryst. Growth Vol. 148 (1995), p.268.

[2] J. Aarik, A. Aidla, V. Sammelselg, H. Siimon, T. Uustare: J. Cryst. Growth Vol. 169 (1996), p.496.

DOI: 10.1016/s0022-0248(96)00423-x

[3] J. Aarik, A. Aidla, A. -A. Kiisler, T. Uustare, V. Sammelselg: Thin Solid Films Vol. 305 (1997), p.270.

DOI: 10.1016/s0040-6090(97)00135-1

[4] J. Aarik, A. Aidla, H. Mändar, T, Uustare: Appl. Surf. Sci. Vol. 172 ( 2001), p.148.

[5] M.K. Ghosh, C.H. Choi: Chem. Phys. Lett. Vol. 457 (2008), p.69.

[6] M.K. Ghosh, C.H. Choi: Chem. Phys. Lett. Vol. 461 (2008), p.249.

[7] V. Pore, A, Rahtu, M. Leskelä, M. Ritala, T. Sajavaara, J. Keinonen: Chem. Vap. Deposit. Vol. 10 (2004), p.143.

DOI: 10.1002/cvde.200306289

[8] J. Aarik, J. Karlis, H. Mändar, T. Uustare, V. Sammelselg: Appl. Surf. Sci. Vol. 181 (2001), p.339.

DOI: 10.1016/s0169-4332(01)00430-5

[9] A. Rahtu, K. Kukli, M. Ritala: Chem. Mater Vol. 13 (2001), p.817.

[10] I. -D. Kim, H.L. Tuller, H. -S. Kim, J. -S. Park: Appl. Phys. Lett. Vol. 85 (2004), p.4705.

[11] S.K. Kim. W. -D. Kim, K. -M. Kim, C.S. Hwang, J. Jeong: Appl. Phys. Lett. Vol. 85 (2004), p.4112.

[12] D. Jeong, J. Lee. H. Shin, J. KIM, M. Sung: Korean Phys. Soc. Vol. 45 (2004), p.4705.

[13] M. Rose, J. Niinist, P. Michalowski, L. Gerlich, L. Wilde, I. Endler, J. W. Bartha: J. Phys. Chem. C Vol. 113 (2009), p.21825.

[14] K. Knapas, M. Ritala: Chem. Mater. Vol. 20 (2008), p.5698.

[15] J. Niinistö, A. Rahtu, M. Putkonen, M. Ritala, M. Leskelä, L. Niinistö: Langmuir Vol. 21(2005), p.7321.

DOI: 10.1021/la0500732

[16] M. Rose, J. Niinistö, I. Endler, J.W. Bartha, P. Kücher , M. Ritala: Appl. Mater. Interfaces Vol. 2 (2010), p.347.

[17] A. Rahtu, T. Alaranta, M. Ritala: Langmuir, Vol. 17 (2001), p.6506.

[18] D.N. Goldstein, J.A. McCormick, S.M. George: J. Phys. Chem. C Vol. 112 (2008), p.19530.

[19] T. Aaltonen, A. Rahtu, M. Ritala, M. Leskelä: Electrochem. Solid-State Lett. Vol. 6 (2003), p. C130.

[20] J. Ren, C.X. Cui, G.F. Zhou, Y.C. Liu, Y.Q. Hu, B.Z. Wang: Thin Solid Films Vol. 519 (2011), p.3716.

[21] L. Jeloaica, A. Estève, M. Djafari Rouhani, D. Estève: Appl. Phys. Lett. Vol. Vol. 83 (2003), p.542.

DOI: 10.1063/1.1587261

[22] A. Estève, M. Djafari Rouhani, L. Jeloaica, D. Estève: Comput. Mater. Sci. Vol. 27 (2003), p.75.

[23] M.D. Halls, K. Raghavachari: J. Phys. Chem. B Vol. 108 (2004), p.4058.

[24] Z. Hu, C.H. Turner: J. Am. Chem. Soc. Vol. 129 (2007), p.3863.

[25] M.K. Ghosh, C.H. Choi: Chem. Phys. Lett. Vol. 457 (2008), p.69.

[26] G.F. Zhou, J. Ren, S.W. Zhang: Thin Solid Films Vol. 524 (2012), p.179.

[27] V.V. Brodskii, E.A. Rykova, A.A. Bagatur'yants, A.A. Korkin: Comp. Mater. Sci. Vol. 24 (2002), p.278.

[28] M. Nolan, S.D. Elliott: Chem. Mater. Vol. 22 (2010), p.117.

[29] A. Zydor, S.D. Elliott: J. Nanosci. Nanotechnol. Vol. 11(2011), p.8089.

[30] A. Zydor, V.G. Kessler, S.D. Elliott: Phys. Chem. Chem. Phys. Vol. 14 (2012), p.7954.

[31] M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Gaussian Inc., Pittsburgh PA, (2003).

[32] A.D. Becke: Phys. Rev. A Vol. 38 (1988), p.3098.

[33] A.D. Becke: J. Chem. Phys. Vol. 98 (1993), p.5648.

[34] C. Lee, W. Yang, R.G. Parr: Phys. Rev. B Vol. 37 (1988), p.785.