High-quality continuous random networks

TL;DR

This paper introduces high-quality continuous random networks (CRNs) for amorphous semiconductors, achieving lower strain levels and better topological properties than previous models, closely matching experimental data.

Contribution

The authors develop an improved CRN generation method that produces larger, less strained networks with properties comparable to experimental measurements.

Findings

Achieved significantly lower strain in 1000-atom and 4096-atom CRNs.

Produced CRNs with topological and configurational properties matching experimental results.

Demonstrated the effectiveness of a variation on the Wooten-Winer-Weaire approach.

Abstract

The continuous random network (CRN) model is an idealized model for perfectly coordinated amorphous semiconductors. The quality of a CRN can be assessed in terms of topological and configurational properties, including coordination, bond-angle distributions and deformation energy. Using a variation on the sillium approach proposed 14 years ago by Wooten, Winer and Weaire, we present 1000-atom and 4096-atom configurations with a degree of strain significantly less than the best CRN available at the moment and, for the first time, comparable to experimental results.