Melt-growth dynamics in CdTe crystals

TL;DR

This paper introduces a new bond-order potential for molecular dynamics simulations that accurately models melt-growth and defect formation in CdTe crystals, bridging the gap between empirical and quantum-mechanical methods.

Contribution

The study develops and validates a quantum-mechanics-based bond-order potential that enables realistic simulation of melt-growth dynamics and defect formation in CdTe crystals.

Findings

Successful MD simulations of CdTe melt-growth using the new BOP.

Detailed insights into defect formation mechanisms during melt-growth.

The BOP improves property trend predictions over previous potentials.

Abstract

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt $\rightarrow$ crystal transformation. Here we demonstrate successful molecular dynamics simulations of melt-growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during the melt-growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods