Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

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Authors: Junke Jiang, Tammo van der Heide, Simon Thbaud, Carlos Ral Lien-Medrano, Arnaud Fihey, Laurent Pedesseau, Claudio Quarti, Marios Zacharias, George Volonakis, Mikael Kepenekian, Blint Aradi, Michael A. Sentef, Jacky Even, Claudine Katan

Journal title: Physical Review Materials

Journal number: 9

Journal publisher: American Physical Society (APS)

Published year: 2025

DOI identifier: 10.1103/PhysRevMaterials.9.023803

ISSN: 2475-9953