Uzhhorod National University

About: Uzhhorod National University is a education organization based out in Uzhhorod, Ukraine. It is known for research contribution in the topics: Raman spectroscopy & Laser. The organization has 1089 authors who have published 1056 publications receiving 5187 citations. The organization is also known as: State Higher Education Establishment "Uzhhorod National University" & Uzhhorod State University.

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 As n S m nanoclusters being the building blocks of cluster model are generally found in As x S 100-x glasses and of different crystals known in the As-S system. The optimal geometry, total energy, formation energy and Raman spectra of the As n S m nanoclusters were calculated using density functional theory (DFT). The formation probability of different types of As n S m 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.