Defect formation dynamics during CdTe overlayer growth

TL;DR

This study employs advanced molecular dynamics simulations with a new bond-order potential to predict defect formation during CdTe overlayer growth, validated by experiments, and suggests island growth can reduce defects, aiding material improvement.

Contribution

The paper introduces a validated MD simulation approach using a novel bond-order potential to predict defect formation in CdTe growth, providing insights into defect reduction strategies.

Findings

MD simulations accurately predict defect formation.

Island growth reduces lattice mismatch defects.

Simulation results align with experimental observations.

Abstract

The presence of atomic-scale defects at multilayer interfaces significantly degrades performance in CdTe-based photovoltaic technologies. The ability to accurately predict and understand defect formation mechanisms during overlayer growth is, therefore, a rational approach for improving the efficiencies of CdTe materials. In this work, we utilize a recently developed CdTe bond-order potential (BOP) to enable accurate molecular dynamics (MD) simulations for predicting defect formation during multilayer growth. A detailed comparison of our MD simulations to high-resolution transmission electron microscopy experiments verifies the accuracy and predictive power of our approach. Our simulations further indicate that island growth can reduce the lattice mismatch induced defects. These results highlight the use of predictive MD simulations to gain new insight on defect reduction in CdTe overlayers, which directly addresses efforts to improve these materials.