QUANTUM-CHEMICAL MODELING OF CHLORINE-DOPED AND HYPERVALENT DEFECTS PARTICIPATION IN RECONSTRUCTION OF THE a-Se STRUCTURE

The quantum-chemical modeling of the defects emerging at the implantation of chlorine molecules in a-Se network and their interactions with the basic structural elements as well as with the hypervalent configurations (HVC), which were found out earlier was carried out at the ab initio level with account of the electron correlation. The most typical position of chlorine atoms in amorphous selenium network was picked out. It has been shown that fragments with Se-Cl terminal bond are able to interact both with chains and with HVC creating new defects. Such complexes can change the bond directions in a local area and also they create additional levels in the band gap.