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 into defect reduction in CdTe overlayers, which directly addresses efforts to improve these materials.
Highlights
The cost of electrical energy generated using CdTe-based multilayer solar cells has reached 0.15/kW h, which is lower than any other photovoltaic technology.1 These CdTe-based solar cells can profoundly change energy supplies if the 17.3% energy efficiency achieved today is significantly improved towards the 29% theoretical value.2,3 The current inefficiency of the CdTe solar cells is attributed to charge-trapping defects at the multilayer interfaces.4–6 A recently developed CdTe bond-order potential (BOP)7,8 has enabled molecular dynamics (MD) simulations of defect formation to approach a quantum-mechanical accuracy level
These results highlight the use of predictive MD simulations to gain new insight into defect reduction in CdTe overlayers, which directly addresses efforts to improve these materials
MD simulations of semiconductor vapor deposition are extremely challenging because they sample a large number of metastable configurations not known a priori
Summary
The cost of electrical energy generated using CdTe-based multilayer solar cells has reached 0.15/kW h, which is lower than any other photovoltaic technology.1 These CdTe-based solar cells can profoundly change energy supplies if the 17.3% energy efficiency achieved today is significantly improved towards the 29% theoretical value.2,3 The current inefficiency of the CdTe solar cells is attributed to charge-trapping defects at the multilayer interfaces.4–6 A recently developed CdTe bond-order potential (BOP)7,8 has enabled molecular dynamics (MD) simulations of defect formation to approach a quantum-mechanical accuracy level. The ability to accurately predict and understand defect formation mechanisms during overlayer growth is, a rational approach for improving the efficiencies of CdTe materials. We utilize a recently developed CdTe bond-order potential (BOP) to enable accurate molecular dynamics (MD) simulations for predicting defect formation during multilayer growth.
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