Electronic Structure of (001) Semiconducting MTe Surfaces (M = Zn, Cd, Hg)

Abstract

Abstract By using the tight‐binding scheme with ten orbitals per atom (SP 3 S* and two spin orientations) the electronic projected bulk band structure, surface band structure (both anion‐and cation‐terminated surfaces), and the wave‐vector‐resolved density of states for these II‐VI semiconductors are calculated. A quickly convergent iterative technique is employed for calculating the Green function of the actual semi‐infinite crystal. This calculational method allows to precise very accurately, the energy of localized surface states. All the materials considered in this work present surface states with energies lying in the fundamental gap as well as surface states in the lenses opened in the projected bulk valence‐band continum. The atomic weight of each surface state is determined. The states in the fundamental gap turn out to be ‘bridge‐bond’‐type states for anion‐terminated surfaces and ‘dangling‐bond’‐type states for cation‐terminated surfaces.