Skip to main content
SpringerLink
Log in

Stability and band offsets between Si and LaAlO3

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

The replacement of traditional SiO2 with high-k oxides allows the physical thickness of the gate dielectric to be thinner without the tunneling problem in Si-based metal-oxide-semiconductor field-effect transistors. LaAlO3 appears to be a promising high-k material for use in future ultra large scale integrated devices. In the present paper, the electronic properties of Si/LaAlO3 (001) heterojunctions are investigated by first-principles calculations. We studied the initial adsorption of Si atoms on the LaAlO3 (001) surface, and found that Si atoms preferentially adsorb on top of oxygen atoms at higher coverage. The surface phase diagrams indicate that Si atoms may substitute oxygen atoms at the LaO-terminated surface. The band offsets, electronic density of states, and atomic charges are analyzed for the various Si/LaAlO3 heterojunctions. Our results suggest that the Si/AlO2 interface is suitable for the design of metal oxide semiconductor devices because the valence and conduction band offsets are both larger than 1 eV.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. A.I. Kingon, J.-P. Maria, S.K. Streiffer, Nature 406, 1032 (2000)

    Article  Google Scholar 

  2. G.A. Samara, J. Appl. Phys. 68, 4214 (1990)

    Article  ADS  Google Scholar 

  3. S.-G. Lim, S. Kriventsov, T.N. Jackson, J.H. Haeni, D.G. Schlom, A.M. Balbashov, R. Uecker, P. Reiche, J.L. Freeouf, G. Lucovsky, J. Appl. Phys. 91, 4500 (2002)

    Article  ADS  Google Scholar 

  4. D.O. Klenov, D.G. Schlom, H. Li, S. Stemmer, Jpn J. Appl. Phys. 44, L617 (2005)

    Article  ADS  Google Scholar 

  5. B.-E. Park, H. Ishiwara, Appl. Phys. Lett. 82, 1197 (2003)

    Article  ADS  Google Scholar 

  6. V.V. Afanas’ev, A. Stesmans, C. Zhao, M. Caymax, T. Heeg, J. Schubert, Y. Jia, D.G. Schlom, G. Lucovsky, Appl. Phys. Lett. 85, 5917 (2004)

    Article  ADS  Google Scholar 

  7. Y.Y. Mi, Z. Yu, S.J. Wang, P.C. CLim, Y.L. Foo, A.C.H. Huan, C.K. Ong, Appl. Phys. Lett. 90, 181925 (2007)

    Article  ADS  Google Scholar 

  8. H. Mortada, M. Derivaz, D. Dentel, H. Srour, J.-L. Bischoff, Surf. Sci. 603, L66 (2009)

    Article  ADS  Google Scholar 

  9. H. Mortada, D. Dentel, M. Derivaz, J.-L. Bischoff, E. Denys, R. Moubah, C. Uhlaq-Bouillet, J. Werckmann, J. Cryst. Growth 323, 247 (2011)

    Article  ADS  Google Scholar 

  10. J.-L. Bischoff, H. Mortada, D. Dentel, M. Derivaz, C. Ben Azzouz, A. Akremi, C. Chefi, F.M. Morales, M. Herrera, J.M. Mánuel, R. Garcia, M. Diani, Phys. Status Solidi A 209, 657 (2012)

    Article  ADS  Google Scholar 

  11. P.W. Peacock, J. Robertson, J. Appl. Phys. 92, 4712 (2002)

    Article  ADS  Google Scholar 

  12. J. Robertson, P.W. Peacock, Mater. Res. Soc. Symp. Proc. 786, 23 (2004)

    Google Scholar 

  13. J. Robertson, P.W. Peacock, Phys. Status Solidi B 241, 2236 (2004)

    Article  ADS  Google Scholar 

  14. C.J. Först, K. Schwarz, P.E. Blöchl, Phys. Rev. Lett. 95, 137602 (2005)

    Article  ADS  Google Scholar 

  15. A.A. Knizhnik, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, A. Korkin, Phys. Rev. B 72, 235329 (2005)

    Article  ADS  Google Scholar 

  16. I. Devos, P. Boulenc, Appl. Phys. Lett. 90, 072906 (2007)

    Article  ADS  Google Scholar 

  17. J. Robertson, J. Vac. Sci. Technol. B 18, 1785 (2000)

    Article  Google Scholar 

  18. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  19. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  20. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  21. A.V. Krukau, O.A. Vydrov, A.F. Izmaylov, G.E. Scuseria, J. Chem. Phys. 125, 224106 (2006)

    Article  ADS  Google Scholar 

  22. M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)

    Article  ADS  Google Scholar 

  23. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  24. F. El-Mellouhi, E.N. Brothers, M.J. Lucero, I.W. Bulik, G.E. Scuseria, Phys. Rev. B 87, 035107 (2013)

    Article  ADS  Google Scholar 

  25. S.A. Hayward, F.D. Morrison, S.A.T. Redfern, E.K.H. Salje, J.F. Scott, K.S. Knight, S. Tarantino, A.M. Glazer, V. Shuvaeva, P. Daniel, M. Zhang, M.A. Carpenter, Phys. Rev. B 72, 054110 (2005)

    Article  ADS  Google Scholar 

  26. S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Phys. Rev. B 93, 195407 (2016)

    Article  ADS  Google Scholar 

  27. C.R. Hubbard, H.E. Swanson, F.A. Mauer, J. Appl. Crystallogr. 8, 45 (1975)

    Article  Google Scholar 

  28. J. Witzens, Comput. Phys. Commun. 185, 2221 (2014)

    Article  ADS  Google Scholar 

  29. W. Bludau, A. Onton, W. Heinke, J. Appl. Phys. 45, 1846 (1974)

    Article  ADS  Google Scholar 

  30. R.F.W. Bader, Chem. Rev. 91, 893 (1991)

    Article  Google Scholar 

  31. J.L. Wang, M. Fu, X.S. Wu, D.M. Bai, J. Appl. Phys. 105, 083526 (2009)

    Article  ADS  Google Scholar 

  32. L. Bengtsson, Phys. Rev. B 59, 12301 (1999)

    Article  ADS  Google Scholar 

  33. R.A. Evarestov, A.V. Bandura, V.E. Alexandrov, Phys. Status Solidi B 243, 2756 (2006)

    Article  ADS  Google Scholar 

  34. J.L. Wang, M.Q. Yuan, G. Tang, H.C. Li, J.T. Zhang, S.D. Guo, J. Appl. Phys. 119, 235304 (2016)

    Article  ADS  Google Scholar 

  35. J. Yao, P.B. Merrill, S.S. Perry, D. Marton, J.W. Rabalais, J. Chem. Phys. 108, 1645 (1998)

    Article  ADS  Google Scholar 

  36. K. Krishnaswamy, C.E. Dreyer, A. Janotti, C.G. Van de Walle, Phys. Rev. B 90, 235436 (2014)

    Article  ADS  Google Scholar 

  37. J. Padilla, D. Vanderbilt, Phys. Rev. B 56, 1625 (1997)

    Article  ADS  Google Scholar 

  38. F. Bottin, F. Finocchi, C. Noguera, Phys. Rev. B 68, 035418 (2003)

    Article  ADS  Google Scholar 

  39. J. Cheng, A. Navrotsky, J. Mater. Res. 18, 2501 (2003)

    Article  ADS  Google Scholar 

  40. Y.A. Mastrikov, E. Heifets, E.A. Kotomin, J. Maier, Surf. Sci. 603, 326 (2009)

    Article  ADS  Google Scholar 

  41. A. Asthagiri, C. Niederberger, A.J. Francis, L.M. Porter, P.A. Salvador, D.S. Sholl, Surf. Sci. 537, 134 (2003)

    Article  ADS  Google Scholar 

  42. M.Q. Yuan, J.L. Wang, L. Pu, G. Tang, S.D. Guo, Europhys. Lett. 115, 16001 (2016)

    Article  ADS  Google Scholar 

  43. C.J. Först, C.R. Ashman, K. Schwarz, P.E. Blochl, Nature 427, 53 (2004)

    Article  ADS  Google Scholar 

  44. C.G. Van de Walle, R.M. Martin, Phys. Rev. B 34, 5621 (1986)

    Article  ADS  Google Scholar 

  45. X. Zhang, A.A. Demkov, H. Li, X. Hu, Y. Wei, J. Kulik, Phys. Rev. B 68, 125323 (2003)

    Article  ADS  Google Scholar 

  46. J.W. Park, D.F. Bogorin, C. Cen, D.A. Felker, Y. Zhang, C.T. Nelson, C.W. Bark, C.M. Folkman, X.Q. Pan, M.S. Rzchowski, J. Levy, C.B. Eom, Nature Commun. 1, 94 (2010)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. School of Physics, China University of Mining and Technology, Xuzhou, 221116, P.R. China

    Jianli Wang, Long Pu, Shuyin Wu, Gang Tang & Sandong Guo

  2. School of Physics, The University of Sydney, Sydney, New South Wales, 2006, Australia

    Jianli Wang & Catherine Stampfl

  3. School of Mathematics, China University of Mining and Technology, Xuzhou, 221116, P.R. China

    Long Pu

  4. School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou, 221116, P.R. China

    Yujia Han

Authors
  1. Jianli Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Long Pu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yujia Han
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Shuyin Wu
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Gang Tang
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Sandong Guo
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Catherine Stampfl
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Jianli Wang or Catherine Stampfl.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Wang, J., Pu, L., Han, Y. et al. Stability and band offsets between Si and LaAlO3 . Eur. Phys. J. B 90, 178 (2017). https://doi.org/10.1140/epjb/e2017-80168-6

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2017-80168-6

Keywords

Search

Navigation