Towards model-guided defect reduction in Cd1−xZnxTe/CdS solar cells: Development of molecular dynamics models

Cd_1-xZn_xTe/CdS solar cells are currently limited by material defects. While nano-structuring promises further defect reductions, the materials synthesis and characterization become more challenging. Molecular dynamics models capable of growth simulations enable defects to be explored without assumptions, and can therefore guide nanoscale experiments. Such models are difficult to develop, and are not routinely available in literature for semiconductor compounds. To fill this gap, we have developed growth simulation enabling Stillinger-Weber and bond-order potentials. These new models begin to enable molecular dynamics to be used to explore nano-structured Cd_1-xZn_xTe/CdS solar cells with reduced defects.