cond-mat.mtrl-sci
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang Tammo van der Heide Simon Thébaud Carlos Raúl Lien-Medrano Arnaud Fihey Laurent Pedesseau Claudio Quarti Marios Zacharias George Volonakis Mikael Kepenekian Bálint Aradi Michael A. Sentef Jacky Even Claudine Katan