Ring-, branchy-, and cage-like AsnSm nanoclusters in the structure of amorphous semiconductors: ab initio and Raman study

Abstract

Ab initio calculations were performed on ring-, branchy-, and cage-like AsnSm nanoclusters being the building blocks of cluster model are generally found in AsxS100-x glasses and of different crystals known in the As-S system. The optimal geometry, total energy, formation energy and Raman spectra of the AsnSm nanoclusters were calculated using density functional theory (DFT). The formation probability of different types of AsnSm nanoclusters in the glassy matrix were analyzed by calculating their energy components and the relative stabilities were revealed. The contribution of such structures to the experimental Raman spectra of As-S glasses, implications and some possible induced effects are also discussed.