Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1?xAs alloys

Journal article (2005)
Department
DelftChemTech (AS) (TU Delft)
Copyright: © 2005 The Author(s); American Institute of Physics
DOI: https://doi.org/doi:10.1063/1.1883628
Reflectivity Aluminium compounds III-V semiconductors Molecular dynamics method Gallium compounds Optical constants Dielectric function
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Published Date

29-04-2005

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Source:

Journal of Chemical Physics, 122 (17), 2005

ISSN:

0021-9606

Source:

http://link.aip.org/link/JCPSA6/v122/i17/p174702/s1

Faculty

Applied Sciences

Department

DelftChemTech

Abstract

We introduce a simple semiempirical anharmonic Kirkwood–Keating potential to model AxB1?xC-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants, dimensionless anharmonicity parameter, and charges. We applied the potential to finite temperature molecular-dynamics simulations on AlxGa1?xAs for which there is no lattice mismatch. The results were compared with experimental data and those of harmonic Kirkwood–Keating model and of equation-of-motion molecular-dynamics technique. Since the Morse strain potential effectively describes finite temperature damping, we have been able to numerically reproduce experimentally obtained optical properties such as dielectric functions and reflectance. This potential model can be readily generalized for strained alloys.

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