Bonding trends within ternary Isocoordinate chalcogenide glasses GeAsSe

TL;DR

This study uses ab-initio molecular dynamics and RMC simulations to analyze bonding trends in Ge-As-Se glasses with varying stoichiometry, revealing how composition influences structural bonding patterns.

Contribution

It provides new insights into the bonding trends in ternary Ge-As-Se glasses through combined simulation and experimental data analysis.

Findings

Bonding patterns vary with stoichiometry.

Structural trends are identified across Se-rich to Se-poor compositions.

Simulations align with experimental EXAFS data.

Abstract

A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide 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.