Bonding trends within ternary isocoordinate chalcogenide glasses GexAsySe1−x−y

Abstract

A structural study is presented of ab initio molecular dynamics simulations of Ge–As–Se chalcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting configurations are generated via Reverse Monte Carlo (RMC) simulations of Extended X-ray Absorption Fine Structure (EXAFS) measurements of experimental samples. Structural analysis is presented illustrating the bonding trends found with changing stoichiometry.