Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures
Jul 14, 2026·,,,,,,,,,,,,,· 0 min read
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
Publication Resources
Date source: AIP DOI metadata published-print date (online first 13 July 2026).
TOC figure supplied by the author.
Summary
Develops electronic DFTB parameters for lead-bromide perovskites and examines their transferability to mixed-halide compositions and structurally related low-dimensional materials.