Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

We study in detail by means of ab initio pseudopotential calculations the electronic structure of five-fold coordinated (T₅) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T₅ defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T₅ defects.