A simulation of the cluster structures in Ge-Se vitreous chalcogenide semiconductors

TL;DR

This paper uses quantum chemical simulations to analyze the structure, stability, and optical properties of germanium selenide glass clusters built from GeSe4 units, providing insights into their atomic arrangements.

Contribution

It introduces a novel simulation approach for cluster structures in Ge-Se glasses using DFT calculations on various cluster sizes.

Findings

Identified stable cluster configurations with specific compositions.

Determined optical properties of the simulated clusters.

Provided insights into the atomic arrangements in Ge-Se glasses.

Abstract

A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level with effective core potentials for Ge and Se atoms for the clusters of different composition reveal their relative stability and optical properties.