Band structure and bulk modulus calculations of germanium carbide

Abstract

Band-structure calculations of germanium carbide (GeC) show that it is a new indirect wide band gap semiconducting material, which crystallizes in both cubic and hexagonal phases. Through the density functional and total-energy technique in the generalized gradient approximation, the two polytypes 3C and 2H of GeC were studied. According to our calculations, it is a hard material with a percentage of covalency of about 80–90%. Important energy gaps were determined. The bulk modulus, density of states, and charge density were calculated. For the bulk modulus calculations, Murnaghan’s equation of state was used under elastic deformation to measure hardness. Our calculations showed that this semiconducting material crystallizes in zincblend (Eg = 1.76 eV) and wurtzite (Eg = 2.5 eV) structures.