First-principle calculations of structural stability of II-O1−xVIx (II-Zn, Cd and VI-S, Se, Te) ordered chalcopyrite semiconductors

We report the structural and electronic properties of a new class of semi conducting compound namely II-O1−x–VIx (II-Zn, Cd and VI-S, Se, Te). We have performed total energy calculations of various structures (chalcopyrite, rocksalt, zincblende, wurtzite and CuAu-I). From this study it has been found that these compounds are direct band semiconductors and from the energy considerations we found that these compounds are more stable in the chalcopyrite structure type rather than in the rock salt or wurtzite structure type. The value of band gap, bulk modulus, heat of formation, cohesive energy, the disorder parameter (gap bowing) and the refractive index are deduced and reported for the first time to our knowledge.