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

Abstract

CdTe has been a special semiconductor for constructing the lowest-cost solar cells, and the CdTe-based Cd${}_{1\ensuremath{-}x}$Zn${}_{x}$Te alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below 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.