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Stability and band offsets between Si and LaAlO3

Author

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  • Jianli Wang

    (School of Physics, China University of Mining and Technology
    School of Physics, The University of Sydney)

  • Long Pu

    (School of Physics, China University of Mining and Technology
    School of Mathematics, China University of Mining and Technology)

  • Yujia Han

    (School of Chemical Engineering and Technology, China University of Mining and Technology)

  • Shuyin Wu

    (School of Physics, China University of Mining and Technology)

  • Gang Tang

    (School of Physics, China University of Mining and Technology)

  • Sandong Guo

    (School of Physics, China University of Mining and Technology)

  • Catherine Stampfl

    (School of Physics, The University of Sydney)

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.

Suggested Citation

  • Jianli Wang & Long Pu & Yujia Han & Shuyin Wu & Gang Tang & Sandong Guo & Catherine Stampfl, 2017. "Stability and band offsets between Si and LaAlO3," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(9), pages 1-8, September.
    • Handle: RePEc:spr:eurphb:v:90:y:2017:i:9:d:10.1140_epjb_e2017-80168-6
    DOI: 10.1140/epjb/e2017-80168-6
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    Keywords

    Solid State and Materials;

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