Export file:

Format

  • RIS(for EndNote,Reference Manager,ProCite)
  • BibTex
  • Text

Content

  • Citation Only
  • Citation and Abstract

Ab initio calculation of band alignment of epitaxial La2O3 on Si(111) substrate

CNR-IMM, ss Agrate Brianza, via C. Olivetti 2, I-20864, Agrate Brianza, Italy, European Union

Special Issues: Multifunctional Oxide Materials

By means of plane wave pseudopotential method we have studied the electronic properties of the heterostructure formed by an high dielectric constant (k) oxide, the hexagonal La2O3 epitaxially grown with (0001)-orientation on Si (111) substrate. We found that for La2O3 both the dielectric constant along the growth direction and the band gap are larger in the epitaxial film than in the bulk. By super-cell techniques we have computed the band alignment of the junction finding a valence band offset and a conduction band offset of ~1.6 eV and ~1.7 eV respectively. We demonstrate that the band alignment can be engineered by δ-doping the interface: our simulations show that, by doping the interface with S or Se monolayer, the valence (conduction) band offset increases (decreases) of about 0.5 eV without the formation of spurious electronic states in the semiconductor band-gap. The simulation of the critical thickness of pseudomorphic Lanthana film complete the work. Our results are relevant for the realization of a new generation of devices based on ultra-scaled complementary metal oxides semiconductors (CMOS) technology.
  Figure/Table
  Supplementary
  Article Metrics

References

1. Scarel G, Debernardi A, Tsoutsou D, et al. (2007) Vibrational and electrical properties of hexagonal La2O3 films Appl. Phys. Lett. 91, 102901. ibid. (2007) 91, 189901(E).

2. Tsoutsou D, Scarel G, Debernardi A, et al. (2008) Infrared spectroscopy and X-ray diffraction studies on the crystallographic evolution of La2O3 films upon annealing. Microelectron Eng 85: 2411-2413.    

3. See e.g.: Fanciulli M, Scarel G, editors Rare Earth Oxide Thin Films: Growth, Characterization, and Applications, Topics in Applied Physics 106, Berlin: Springer; 2007.

4. Stesmans A (2002) In uence of interface relaxation on passivation kinetics in H2 of coordination Pb defects at the (111) Si/SiO2 interface revealed by electron spin resonance. J Appl Phys 92: 1317

5. Gevers S, Flege JI, Kaemena B, et al. (2010) Improved epitaxy of ultrathin praseodymia films on chlorine passivated Si(111) reducing silicate interface formation. Appl Phys Lett 97: 242901.    

6. Flege JI, Kaemena B, Hocker J, et al. (2014) Ultrathin, epitaxial cerium dioxide on silicon. Appl Phys Lett 104: 131604.    

7. Edge LF, Tian W, Vaithyanathan V, et al. Stemmer S, Wang JG, and Kim MJ (2008) Growth and Characterization of Alternative Gate Dielectrics by Molecular-Beam Epitaxy. ECS Transactions 16: 213-227.

8. Flege JI, Kaemena B, Schmidt T, et al. (2014) Epitaxial, well-ordered ceria/lanthana high-k gate dielectrics on silicon. J Vac Sci Technol B 32: 03D124.

9. Proessdorf A, Niehle M, Hanke M, et al. (2014) Epitaxial polymorphism of La2O3 on Si(111) studied by in situ x-ray diffraction. Appl Phys Lett 105: 021601.    

10. See e.g. Houssa M, Pantisano L, Ragnarsson LA, et al. (2006) Electrical properties of high-k gate dielectrics: Challenges, current issues, and possible solutions. Materials Science and Engineering R 51: 37-85.    

11. ITRS Reports and Ordering Information. Available from: http://www.itrs.net

12. Perdew JP, Burke K, and Ernzerhof M (1996) Generalized Gradient Approximation Made Simple. Phys Rev Lett 77: 3865-3868; ibid. (1997) 78, 1396(E).    

13. Giannozzi P, Baroni S, Bonini N, et al. (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21: 395502.    

14. Rappe AM, Rabe KM, Kaxiras E, et al.(1990) Optimized pseudopotentials. Phys Rev B 41: 1227-1230.

15. Vanderbilt D (1985) Optimally smooth norm-conserving pseudopotentials. Phys Rev B 32: 8412-8415.    

16. Kleinman L, and Bylander DM (1982) Efficacious form for model pseudopotentials. Phys Rev Lett 48: 1425-i1428.    

17. Monkhorst HK, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13: 5188-i5192.    

18. Demkov AA,Fonseca LRC, Verret E et al. (2005) Complex band structure and the band alignment problem at the Sihigh-k dielectric interface. Phys Rev B 71: 195306.    

19. Peacock PW, Robertson J (2002) Band offsets and Schottky barrier heights of high dielectric constant oxide. J Appl Phys 92: 4712-4721.    

20. Debernardi A, Peressi M, Baldereschi A (2005) Spin polarization and band alignments at NiMnSb/GaAs interface. Comput Mater Sci 33: 263-268.    

21. Debernardi A, Peressi M, Baldereschi A (2003) Structural and Electronic properties of NiMnSb Heusler compound and its interface with GaAs. Mat Sci Eng C 23: 743-746.    

22. Epitaxial grown of hexagonal La2O3(0001) on Si (111) substrate has been reported by L. F. Edge, oral presentation, EMRS meeting 2006.

23. Wyckoff RWG (1963) Crystal structures Vol.1, New York: John Wiley & Sons.

24. Engstron O, Raeissi B, Hall S, et al. (2007) Navigation aids in the search for future high-k dielectrics: Physical and electrical trends. Solid-State Electron 51: 622-626.    

25. Yu PY, Cardona M (2010) Fundamentals of Semiconductors Heidelberg: Springer

26. Engel E, Dreizler RM (2011) newblock Density Functional Theory Heidelberg: Springer

27. Peacock PW, Robertson J (2004) Bonding, Energies, and Band Offsets of SiZrO2 and HfO2 Gate Oxide Interfaces. Phys Rev Lett 92: 057601.    

28. Peressi M, Binggeli N, and Baldereschi A, (1998) Band engineering at interfaces: theory and numerical experiments. J Phys D: Appl Phys 31: 1273-1299.    

29. Balkanski M, Wallis RF (2000) Semiconductor Physics and Applications New York: Oxford University Press Inc.

30. Fiorentini V, Gulleri G (2002) Theoretical Evaluation of Zirconia and Hafnia as Gate Oxides for Si Microelectronics. Phys Rev Lett 89: 266101.    

31. Debernardi A, Wiemer C, and Fanciulli M (2007) Epitaxial phase of hafnium dioxide for ultra-scaled electronics. Phys Rev B 76: 155405

32. Brommer KD, Needels M, Larson BE, and Joannopoulos JD (1992) Ab initio theory of the Si(111)-(77) surface reconstruction: A challenge for massively parallel computation. Phys Rev Lett 68: 1355-1358.    

33. R. Vali (2006) Electronic, dynamical, and dielectric properties of lanthanum oxysulfide. Comp Mat Sci 37: 300-305.    

Copyright Info: © 2015, Alberto Debernardi, licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

Download full text in PDF

Export Citation

Article outline

Show full outline
Copyright © AIMS Press All Rights Reserved