STRUCTURAL AND ELECTRONIC PROPERTIES OF AlN IN ROCKSALT, ZINC BLENDE AND WURTZITE PHASE: A DFT STUDY
Burhan Ahmed, B. Indrajit Sharma
Abstract
Aluminium Nitride (AlN) is a wide bandgap group III-V compound, and AlN exhibits in three different lattice structures. In this work, we investigate the different structural and electronic properties of AlN in rocksalt (RS), zincblende (ZB) and wurtzite (WZ) phase in the light of Density Functional Theory (DFT) with modified Becke-Johnson generalizedgradient approximation (mBJ-GGA) as exchange-correlation potential. The structural lattice parameters and energy bandgap obtained in this calculation are in agreement with the available experimental values. The structural calculation shows that the most stable phase is the wurtzite phase, and the metastable phase is the zincblende phase. The bandgap for the AlN in rocksalt, zincblende and wurtzite phase are found to be 6.33 eV, 4.7 eV, and 5.6 eV respectively. The bandgaps are indirect corresponding to the rocksalt and zincblende phase and direct in case of the wurtzite phase.