# Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach

## TL;DR

This paper introduces an information-based total-energy optimization method to generate nearly defect-free atomistic models of amorphous silicon, outperforming traditional simulation techniques and matching the quality of established models.

## Contribution

The paper presents a novel hybrid data-driven approach that combines geometrical, structural, and topological information to produce superior amorphous silicon models.

## Key findings

- Models are comparable to modified WWW models in structural and electronic properties.
- The hybrid approach outperforms conventional reverse Monte Carlo and molecular dynamics methods.
- Structural, electronic, and thermodynamic properties are validated against recent machine-learning-based models.

## Abstract

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have shown that it is possible to generate structural configurations of amorphous silicon, which are superior than the models obtained from conventional reverse Monte Carlo and molecular-dynamics simulations. The new data-driven hybrid approach presented here is capable of producing atomistic models with structural and electronic properties which are on a par with those obtained from the modified Wooten-Winer-Weaire (WWW) models of amorphous silicon. Structural, electronic and thermodynamic properties of the hybrid models are compared with the best dynamical models obtained from using machine-intelligence-based potentials and efficient classical molecular-dynamics simulations, reported in the recent literature. We have shown that, together with the WWW models, our hybrid models represent one of the best structural models so far produced by total-energy-based Monte Carlo methods in conjunction with experimental diffraction data and a few structural constraints.