Virtual crystal description of III-V semiconductor alloys in the tight binding approach

We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear interpolation of the Hamiltonians of binary materials strained to the...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2016-08, Vol.28 (30), p.305801-305805
Main Authors: Nestoklon, M O, Benchamekh, R, Voisin, P
Format: Article
Language:English
Subjects:
Alloys
Binding
Condensed matter
Crystals
Mathematical models
Semiconductors
Ternary alloys
Thunderstorms
tight-binding
virtual crystal approximation
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Summary:We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear interpolation of the Hamiltonians of binary materials strained to the alloy equilibrium lattice parameter. We show that it is possible to obtain a perfect description of the bandgap bowing of ternary alloys in the InGaAsSb family of materials. Furthermore, this approach is in a good agreement with supercell calculations using the same set of parameters. This scheme opens a way for atomistic modeling of alloy-based quantum wells and quantum wires without extensive supercell calculations.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/28/30/305801