Inverse approach to atomistic modeling: Applications to a-Si:H and g-GeSe2

TL;DR

This paper introduces an inverse modeling approach called ECMR that integrates experimental data with density functional calculations to accurately model the structure and electronic properties of amorphous materials like a-Si:H and g-GeSe2.

Contribution

The paper presents a novel ECMR method that combines experimental constraints with first-principles calculations for atomistic modeling of glassy materials, improving upon traditional simulation techniques.

Findings

ECMR models agree well with experimental data

Enhanced accuracy over conventional MD simulations

Successful application to a-Si:H and g-GeSe2 materials

Abstract

We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach "experimentally constrained molecular relaxation (ECMR)". Unlike conventional approaches (such as molecular dynamics (MD) and Monte Carlo simulations(MC), where a potential function is specified and the system evolves either deterministically (MD) or stochastically (MC), we develop a novel scheme to model structural configurations using experimental data in association with density functional calculations. We have applied this approach to model hydrogenated amorphous silicon and glassy GeSe2. The electronic and structural properties of these models are compared with experimental data and models obtained from conventional molecular dynamics simulation.