Hostname: page-component-7479d7b7d-8zxtt Total loading time: 0 Render date: 2024-07-11T05:16:29.875Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic structure of aluminum oxide: ab initio simulations of α and γ phases and comparison with experiment for amorphous films

Published online by Cambridge University Press:  30 November 2010

T. V. Perevalov ,
V. A. Gritsenko  and
V. V. Kaichev
T. V. Perevalov*
Affiliation:
Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 13, 630090 Novosibirsk, Russia
V. A. Gritsenko
Affiliation:
Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 13, 630090 Novosibirsk, Russia
V. V. Kaichev
Affiliation:
Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 5, 630090 Novosibirsk, Russia
*
timson@isp.nsc.rugrits@isp.nsc.ruvvk@catalysis.nsk.su
Get access

Abstract

The electronic structure of γ-Al2O3 and α-Al2O3 has been investigated by means of the density functional theory. A comparison of the calculation results with experimental data for amorphous alumina films is also presented. The electronic structure is described in terms of band structure and density of states. It has been found that γ-Al2O3 have similar electronic structure with α-Al2O3 and amorphous Al2O3. Effective electron masses in γ-Al2O3 as well as in α-Al2O3 equal to $m_e^\ast$≈ 0.4 m0 that is in a good agreement with the experimentally found tunnel electron mass in amorphous Al2O3. The heavy holes in both alumina crystals are explained by the valence band top forming by O 2pπ nonbonding orbitals.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 52 , Issue 3 , December 2010 , 30501
Copyright
© EDP Sciences, 2010

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Levin, I., Brandon, D., J. Am. Ceram. Soc. 81, 1995 (1998) CrossRef
Gates, B.C., Chem. Rev. 95, 511 (1995) CrossRef
Robertson, J., Eur. Phys. J. Appl. Phys. 28, 265 (2004) CrossRef
Guha, S., Cartier, E., Bojarczuk, N.A., Bruley, J., Gignac, L., Karasinski, J., J. Appl. Phys. 90, 512 (2001) CrossRef
Kingon, A.I., Maria, J.P., Streiffer, S.K., Nature 406, 1032 (2000) CrossRef
Gritsenko, V.A., Nasyrov, K.A., Novikov, Y.N., Aseev, A.L., Yoon, S.Y., Lee, J.W., Lee, E.H., Kim, C.W., Solid State Electron. 47, 1651 (2003) CrossRef
Y. Roizin, V. Gritsenko, in Dielectric Films for Advanced Microelectronics, edited by M. Baklanov, M. Green, K. Maex (Wiley, UK, 2007), pp. 251–295
Lee, C.H., Park, K.C., Kim, K., Appl. Phys. Lett. 87, 073510 (2005) CrossRef
Lee, C.H., Hur, S.H., Shin, Y.C., Choi, J.H., Park, D.G., Kim, K., Appl. Phys. Lett. 86, 152908 (2005) CrossRef
Wang, X., Kwong, D.L., IEEE Trans. Electron Devices 53, 78 (2006) CrossRef
Ritala, M., Kukli, K., Rahtu, A., Raisanen, P.I., Leskela, M., Sajavaara, T., Keinonen, J., Science 288, 319 (2000) CrossRef
Lisiansky, M., Heiman, A., Kovler, M., Fenigstein, A., Rozin, Y., Levin, I., Gladkikh, A., Oksman, M., Edrei, R., Hoffman, A., Shnieder, Y., Claasen, T., Appl. Phys. Lett. 89, 153506 (2006) CrossRef
Afanas'ev, V.V., Stesmans, A., Mrstik, B.J., Zhao, C., Appl. Phys. Lett. 81, 1678 (2002) CrossRef
Afanas'ev, V.V., Stesmans, A., J. Appl. Phys. 102, 081301 (2007) CrossRef
Liu, D., Robertson, J., Microelectron. Eng. 86, 1668 (2009) CrossRef
Chen, F.R., Davis, J.G., Fripat, J.J., J. Catal. 133, 263 (1992) CrossRef
Momida, H., Hamada, T., Takagi, Y., Yamamoto, T., Uda, T., Ohno, T., Phys. Rev. B 73, 054108 (2006) CrossRef
Novikov, N., Gritsenko, V.A., Nasyrov, K.A., Appl. Phys. Lett. 94, 222904 (2009) CrossRef
Ealet, B., Elyakhloufi, M.H., Gillet, E., Ricci, M., Thin Solid Films 250, 92 (1994) CrossRef
Mo, S.D., Xu, Y.N., Ching, W.Y., J. Am. Ceram. Soc. 80, 1193 (1997) CrossRef
Pinto, H.P., Nieminen, R.M., Elliott, S.D., Phys. Rev. B 70, 125402 (2004) CrossRef
Ahuja, R., Osorio-Guillen, J.M., Souza de, J. Almeida, B. Holm, W.Y. Ching, B. Johansson, J. Phys.: Condens. Matter 16, 2891 (2004)
Proupin, E.M., Gutierrez, G., Phys. Rev. B 72, 035116 (2005) CrossRef
Ching, W.Y., Ouyang, L., Rulis, P., Yao, H., Phys. Rev. B 78, 014106 (2008) CrossRef
Lee, M.H., Cheng, C.F., Heine, V., Klinowski, J., Chem. Phys. Lett. 265, 673 (1997) CrossRef
Wolverton, C., Hass, K.C., Phys. Rev. B 63, 024102 (2000) CrossRef
Paglia, G., Rohl, A.L., Buckley, C.E., Gale, J.D., Phys. Rev. B 71, 224115 (2005) CrossRef
S. Baroni, A. Dal Corso, S. Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, A. Kokalj, http://www.quantum-espresso.org
Vanderbilt, D., Phys. Rev. B 41, 7892 (1990) CrossRef
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., Rev. Mod. Phys. 64, 1045 (1992) CrossRef
Pfrommer, B.G., Cote, M., Louie, S.G., Cohen, M.L., J. Comput. Phys. 131, 233 (1997) CrossRef
Lee, W.E., Lagerlof, K.P.D., J. Electron Microsc. Tech. 2, 247 (1985) CrossRef
Boettger, J.C., Phys. Rev. B 55, 750 (1997) CrossRef
K. Sohlberg, S.J. Pennycook, S.T. Pantelides, in Advanced Catalytic Materials-1998 – MRS Symposia Proc. No. 549, edited by P.W. Leduor, D.A. Nagaki, L.T. Thompson (Materials Research Society, Pittsburgh, 1999), p. 165
Gutierrez, G., Taga, A., Johansson, B., Phys. Rev. B 65, 012101 (2001) CrossRef
Miyazaki, S., Nishimura, H., Fukuda, M., Ley, L., Ristein, J., Appl. Surf. Sci. 113-114, 585 (1997) CrossRef
Miyazaki, S., Appl. Surf. Sci. 190, 66 (2002) CrossRef
Nohira, H., Tsai, W., Besling, W., Young, E., Petry, J., Conard, T., Vandervorst, W., De Gendt, S., Heyns, M., Maes, J., Tuominen, M., J. Non-Crystal. Solids 303, 83 (2002) CrossRef
French, R.H., J. Am. Ceram. Soc. 73, 477 (1990) CrossRef
Britov, I.À., Romashenko, Y.N., Fizika Tverdogo Tela 20, 664 (1978) (in Russian)
Gritsenko, V.A., Novikov, Yu.N., Shaposhnikov, A.V., Morokov, Yu.N., Fizika Tverdogo Tela 35, 1041 (2001) (in Russian)
Griscom, D.L., J. Non-Crystal. Solids 21, 155 (1977) CrossRef
Kim, J., Song, J., Kwon, O., Kim, S., Hwang, C.S., Park, S.H., Yun, S.J., Jeong, J., Hyun, K.S., Appl. Phys. Lett. 80, 15 (2002)
Afanas'ev, V.V., Houssa, M., Stesmans, A., Heyns, M.M., J. Appl. Phys. 91, 3079 (2002) CrossRef
Gignac, W.J., Williams, R.S., Kowalczyk, S.P., Phys. Rev. B 32, 1237 (1985) CrossRef
J.J. Yeh, in Atomic Calculation of Photoionization Cross-Section and Asymmetry Parameters (Gordon and Breach Science Publisher, Amsterdam, 1993)
Yeo, Y.C., King, T.J., Hu, C., IEEE Trans. Electron Devices 50, 1027 (2003)
Kerber, A., Cartier, E., Degraeve, R., Roussel, P.J., Pantisano, L., Kauerauf, T., Groeseneken, G., Maes, H., Schwalke, U., IEEE Trans. Electron Devices 50, 1261 (2003) CrossRef
Shu, Q.Q., Ma, W.G., Appl. Phys. Lett. 61, 2542 (1992) CrossRef
Allan, D.C., Teter, M.P., Phys. Rev. Let. 59, 1136 (1987) CrossRef
French, R.H., Mullejans, H.M., Jones, D.J., J. Am. Ceram. Soc. 81, 2549 (1998) CrossRef
Hoffman, A., Paterson, P.J.K., Appl. Surf. Sci. 93, 301 (1996) CrossRef
Mullejans, H., French, R., J. Phys. D 29, 1751 (1996) CrossRef
Mo, S.D., Ching, W.Y., French, R.H., J. Phys. D 29, 1761 (1996) CrossRef
Holm, B., Ahuja, R., Yourdshahyan, Y., Johansson, B., Lundqvist, B.I., Phys. Rev. B 59, 12777 (1999) CrossRef
Mo, S.D., Ching, W.Y., Phys. Rev. B 57, 15219 (1998) CrossRef