Bulk and Low Dimension Properties of ZnSe Using spds* Tight-Binding Model

We present the results of energetic and electronic properties of ZnSe using spds* tight-binding method derived to fit accurately first-principles calculations. The present sp(3)d(5)s* tight-binding model incorporates all five d orbitals per Zn atom in the basis set to get better description for the structural properties of ZnSe than in the sp(3)s* basis. In this study, we incorporate the local environment dependent on-site atomic energy levels. Although, it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. In this approximation, we check the validity of tight-binding parameters that give a more realistic results for bulk, surface, small clusters and point defects. The tight-binding parametrization reproduces well the experimental measurements and ab-initio calculations, indicating that it describes faithfully the underlying physics of bonding in ZnSe.