High-fidelity simulations of CdTe vapor deposition from a new bond-order potential-based molecular dynamics method

TL;DR

This paper introduces a bond order potential-based molecular dynamics method to simulate and analyze the vapor deposition process of CdTe crystals, aiming to better understand defect formation affecting material performance.

Contribution

The study presents a novel simulation approach for modeling CdTe vapor deposition, enabling detailed exploration of defect formation at the nanoscale.

Findings

Successful simulation of CdTe crystal growth during vapor deposition

Potential to predict defect formation mechanisms

Advancement in molecular dynamics modeling for semiconductors

Abstract

CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below the theoretical expectations. This is because the property-limiting nanoscale defects that are easily formed during the growth of CdTe crystals are difficult to explore in experiments. Here we demonstrate the capability of a bond order potential-based molecular dynamics method for predicting the crystalline growth of CdTe films during vapor deposition simulations. Such a method may begin to enable defects generated during vapor deposition of CdTe crystals to be accurately explored.