STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINCBLENDE AlInN ALLOY: A HYBRID DENSITY FUNCTIONAL STUDY
Abstract
Conventional local and semilocal density functionals cannot predict correct bandgap energy for semiconductors especially the indium compounds. By employing the density functional theory calculations with a hybrid functional, we studied the bandgap energy and structure properties of AlN and InN compounds as well as their ternary AlInN alloys. We showed that by adjusting the screening parameter in the hybrid functional, the bandgaps calculated are in good agreement with the experimental data. A 2.54 eV natural valence band offset between AlN and InN is found with the hybrid density functional study. Furthermore, we studied the bandgap and band bowing parameter for AlInN alloys by using the hybrid density functional. The bandgap and band bowing parameters obtained are consistent with experimental and other theoretical results. Our results revealed that, although the PBE functional underestimates the bandgap energy for binary compound and ternary AlInN alloy, their band bowing parameters are still reasonable and valid. Our results should be useful for experiment and optoelectronic device applications.
