STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF WURTZITE AND ZINC BLENDE InN WITH GGA AND mBJ POTENTIAL

Abstract

To obtainthe parameters of InN semiconductor compound in wurtzite (WZ) and zincblende
(ZB) structures, we have carried out a first-principle total-energy calculation of the structural,
electronic and optical properties for WZ and ZB InN semiconductor with density functional
theory with Generalized Gradient Approximations (GGA) and modified Becke–Johnson
(mBJ) potential. To find the best parameters for each structure, we have optimized the total
energy as a function of the unit cell volume and the c/a ratio for the wurtzite structure and for
zincblende structure, the total energy as a function of the unit cell volume and the lattice
parameter. Our calculations have shown agreement with the other theoretical and
experimental results. The electronic band structures were calculated from the optimized
lattice parameter with GGA and mBJ potential using Full Potential Linearized Augmented
Plane Wave (FP-LAPW) method. The optical properties, including the real and imaginary
part of dielectric function, reflectivity, refractive index, absorption coefficient, electron
energy loss function and optical conductivity of WZ and ZB InN semiconductor under
ambient conditions are discussed.