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Gap bowing and Stokes shift in InxGa1-xN alloys: First-principles studies

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3 Author(s)
Ferhat, M. ; Département de Physique Université des Sciences et de la Technologie d’Oran, Oran, Algerie ; Furthmuller, J. ; Bechstedt, F.

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First-principles pseudopotential plane-wave calculations are used to investigate the electronic properties of InxGa1-xN alloys. The alloys are described within a cluster-expansion method considering configurations in large 64-atom supercells. The unusual behavior of the gap bowing is discussed as a function of composition. We show that the strongest contribution to the gap bowing is due to a structural effect, i.e., the composition-induced disorder in the bond lengths. We explain the observed huge Stokes shifts by band gap variations due to composition fluctuations and phase separation. © 2002 American Institute of Physics.

Published in:

Applied Physics Letters  (Volume:80 ,  Issue: 8 )

Date of Publication:

Feb 2002

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