1307.5985 (S. Schulz et al.)

Impact of cation-based localized electronic states on the conduction and
valence band structure of AlInN alloys    [PDF]

S. Schulz, M. A. Caro, E. P. O'Reilly

We demonstrate that cation-related localized states strongly perturb the band structure of $\text{Al}_{1-x}\text{In}_x$N leading to the breakdown of the virtual crystal approximation. Our first-principles calculations show that In-related localized states are formed both in the conduction and the valence band in $\text{Al}_{1-x}\text{In}_x$N for low In composition, $x$, and that these localized states dominate the evolution of the band structure with increasing $x$. Uniquely for a III-V semiconductor, the virtual crystal approximation breaks down when describing the evolution both of the conduction and of the valence band edge in $\text{Al}_{1-x}\text{In}_x$N.

View original: http://arxiv.org/abs/1307.5985