Electronic properties of several two dimensional halides from ab initio calculations

Autor: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)
Druh dokumentu: article
ISSN: 2190-4286
DOI: 10.3762/bjnano.10.82
Popis: Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.
Databáze: Directory of Open Access Journals