DeFecT-FF: a machine learning force field framework for high throughput defect modeling in CdTe-based solar cells

Md Habibur Rahman, Maitreyo Biswas, Arun Mannodi-Kanakkithodi

We developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc ble…