Radiation-induced bond switching in chalcogenide semiconductor glasses from first-principles quantum-chemical calculations: On the role of dipole-type charged coordination defects

摘要

The probabilities of radiation-induced charged coordination defects in the form of dipole-type valence alteration pairs were estimated for glass-forming chalcogenide networks built of edge-shared GeS4/2 tetrahedrons, AsS3/2 trigonal pyramids and S-n chains. Geometrical optimization and single-point energy calculation was performed for selected atomic clusters utilizing ab-initio quantum-chemical modeling with CINCA (cation-interlinking network cluster approach) algorithm, the computed atomic configurations being compared by corresponding cluster-forming energies accepting inner distortions in coordination polyhedrons with miscoordinated atoms.