• GaN;
  • InGaN;
  • InN;
  • theory


The properties of InGaN alloys are important for many applications in optoelectronics, since their fundamental gap spans the visible range. Calculating properties, particularly for InN, is theoretically challenging, especially to obtain accurate values for the band gap. We have developed a semi-empirical parametrisation of (In,Ga) N using the density functional based tight binding method (DFTB), where the band gaps of InN and GaN have been empirically corrected to experiment. We demonstrate the performance of this method by calculating a range of properties for the two materials, including elastic constants and carrier effective masses. There are several methods to model alloys of these material, one of the simplest being the virtual crystal approximation, which we apply to derive electronic properties over the whole composition range for InGaN.