Theoretical study of Si/Ge interfaces

1985/07/01 by Chris G. Van de Walle, Richard M. Martin · 1 citation

paper · doi:10.1116/1.583051

Abstract

We present a theoretical study of the structural and electronic properties of pseudomorphic Si/Ge interfaces, in which the layers are strained such that the lattice spacing parallel to the interface is equal on both sides. The self-consistent calculations, based on the local density functional and ab initio pseudopotentials, determine the minimum energy configurations, and the relative position of the Si and Ge bands. The presence of the strains influences the interface dipole, and also causes significant shifts and splittings of the bulk bands. For (001) interfaces we find for the top of the valence bands: Ev, Ge−Ev, Si=0.74 and 0.21 eV, respectively, for the cases corresponding to Ge strained to match a Si substrate and vice versa. A discussion of these results and comparison with experiment is presented.

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