Electronic Properties of Wurtzite GaN, InN and their Ternary Alloys InxGa1-XN (0 < X < 1): A Comparative Study Using Different Methods

Abstract

We present a theoretical study of the electronic properties of GaN, InN and their ternary alloys Inx Ga 1-x N in the wurtzite structure. Our results are obtained by means of two computational methods: The empirical pseudopotential method within the virtual crystal approximation and first-principles calculation based on density functional theory within the Heys, Scuseria and Ernzerhof hybrid functional for exchange-correlation energy. Our findings are compared with data available in the literature.The alloy composition dependence of the energy band-gap at high-symmetry Г point in the Brillouin zone and the longitudinal and transversal electron effective masses is examined and discussed. Comparison between the results obtained from the two used methods is made. The present investigation may be useful information for technological applications in the blue and green regions of the spectrum.