RESEARCH PAPER · Physical Review Materials · 2025
Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud, Carlos R. Lien-Medrano, Arnaud Fihey, Laurent Pédesseau, Claudio Quarti, Marios Zacharias, George Volonakis, Mikaël Képénékian, Bálint Aradi, Michael A. Sentef, Jacky Even, Claudine Katan
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