Stability and band offsets between Si and LaAlO3

Jianli Wang (), Long Pu, Yujia Han, Shuyin Wu, Gang Tang, Sandong Guo and Catherine Stampfl ()
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Jianli Wang: School of Physics, China University of Mining and Technology
Long Pu: School of Physics, 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

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 9, 1-8

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80168-6

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