Published in

IOP Publishing, Journal of Physics: Condensed Matter, 47(23), p. 475801

DOI: 10.1088/0953-8984/23/47/475801

Links

Tools

Export citation

Search in Google Scholar

Band structure and optical properties of hexagonal In-rich InxAl1−xN alloys

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Red circle
Preprint: archiving forbidden
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Full potential linear augmented plane wave calculations have been performed to study the electronic and optical properties of In-rich InxAl1−xN alloys in the hexagonal wurtzite structure. Compositions of x = 0.9375, 0.8125 and 0.6875 are considered which follow from replacing one, three and five In atoms by Al in the 32-atom supercell. The new form of exchange correlation, i.e. Engel–Vosko’s generalized gradient approximation within density functional theory, is employed. The calculations yield the band structure and total density of states as well as the imaginary part ε2(ω) of the ordinary and extraordinary dielectric function. The calculated dependence of the bandgap on the composition is in good agreement with recent experimental studies. A reversal of the valence band ordering is found between x = 0.8125 and 0.6875. The absorption features in the high-energy range of ε2(ω) are related to critical points of the band structure. The transition energies for these van Hove singularities are determined and their bowing parameters are discussed.