Abstract
There have been a few theoretical studies addressing the topological structure, electronic distribution in amorphous silicon carbide (a-SiC) [1–6]. These studies have involved molecular dynamics (MD) simulations in combination with an ab initio pseudo-potential approach (PA) in the local density approximation (LDA) for exchange and correlation interactions among valence electrons [1–3], Monte Carlo calculations within the Tersoff empirical potential (TEP) formalism [4, 5] and MD simulations based on the TEP [6]. The densities of states (DOS), computed for small super-cells using the PA, do not show a distinct semiconducting band gap (BG), though the DOS of the 54-atom sample [1] has the distinct dip demonstrating the trend towards gap formation. Electronic states in large sized a-SiC samples were carefully investigated in the framework of a sp3s* tight-binding (TB) scheme [6]. However, the latter investigation is inconsistent, since by generating a-SiC samples the scheme was not involved. The first-principles PA makes it possible to obtain accurately the atomic distribution in a-SiC but electronic states are computed incorrectly, since the LDA is known to underestimate the BG [2,7]. Therefore, it is rewarding to study both the atomic and electronic structures of a-SiC using another procedures capable to provide the appropriate atomic distribution and to describe the electronic states in the BG region in the framework of the same approach.
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Ivashchenko, V.I., Turchi, P.E.A., Shevchenko, V.I. (2003). A Tight-Binding Molecular-Dynamics Approach to Structural and Electronic Properties of a-SiC. In: Gogotsi, Y.G., Uvarova, I.V. (eds) Nanostructured Materials and Coatings for Biomedical and Sensor Applications. NATO Science Series, vol 102. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0157-1_26
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DOI: https://doi.org/10.1007/978-94-010-0157-1_26
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