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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 4
BKCSDE 30(4)
April 20, 2009 

Local Structure Invariant Potential for InxGa1-xAs Semiconductor Alloys
Eunji Sim*, Minwoo Han, Joost Beckers, Simon de Leeuw
Alloys, Semiconductors, Empirical potential, Molecular dynamics simulation, Quantum well structures
We model lattice-mismatched group III-V semiconductor InxGa1-xAs alloys with the three-parameter anharmonic Kirkwood-Keating potential, which includes realistic distortion effect by introducing anharmonicity. Although the potential parameters were determined based on optical properties of the binary parent alloys InAs and GaAs, simulated dielectric functions, reflectance, and Raman spectra of alloys agree excellently with experimental data for any arbitrary atomic composition. For a wide range of atomic composition, InAs- and GaAs-bond retain their respective properties of binary parent crystals despite lattice and charge mismatch. It implies that use of the anharmonic Kirkwood-Keating potential may provide an optimal model system to investigate diverse and unique optical properties of quantum dot heterostructures by circumventing potential parameter searches for particular local structures.
857 - 862
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