DOI: 10.1039/d6ra07191k ISSN: 2046-2069

Discovery of germanium-based hybrid perovskites with high photovoltaic performance with machine-learning

Carrie Song, R. X. Lian, H. Zhang, Q. Y. Jin
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Here an ML-DFT workflow screened 180 000 lead-free hybrid perovskites using XGBoost, evaluated 48 Ge-based candidates with CGCNN and UPET, and identified four promising photovoltaic candidates with HSE + SOC bandgaps of 1.17–1.75 eV.

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