Electronic structure of the Ge and Se vacancies in GeSe layered semiconductor

We report the results of a theoretical investigation of electronic properties of ideal cation and anion vacancies in GeSe. The calculations have been performed using self-consistent Green’s function method. The bulk electronic structure is described by a tight-binding Hamiltonian in the bases sets of Linear Combinations of Atomic Orbitals (LCAO). The Green’s function of the perfect crystal evaluated using an eigenfunction expansion employing wave functions and band structures obtained from a self-consistent, pseudopotential, local-density-functional calculation. The defect potential is calculated using occupied electron states of the perturbed system. Results are obtained in terms of vacancy bound states, vacancy resonances, and vacancy antiresonances. The energy states in energy gaps, their origin, orbital content and resonances due to the localized defects are discussed.