Electronic properties of several two dimensional halides from ab initio calculations

Autor:	Torbjörn Björkman, M. Barhoumi, Dario Rocca, Sébastien Lebègue, L. Debbichi, Moncef Said, Ali Abboud
Rok vydání:	2019
Předmět:	Materials science General Physics and Astronomy Halide 02 engineering and technology lcsh:Chemical technology 010402 general chemistry lcsh:Technology 01 natural sciences 7. Clean energy Molecular physics Full Research Paper Condensed Matter::Materials Science Ab initio quantum chemistry methods Electric field Monolayer Nanotechnology lcsh:TP1-1185 General Materials Science Electrical and Electronic Engineering lcsh:Science density functional theory Electronic properties Range (particle radiation) lcsh:T 021001 nanoscience & nanotechnology lcsh:QC1-999 0104 chemical sciences Hybrid functional Nanoscience electronic properties lcsh:Q Density functional theory 0210 nano-technology lcsh:Physics halide monolayers
Zdroj:	Beilstein Journal of Nanotechnology Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)
ISSN:	2190-4286
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:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6984324ebed39b479965e1d47f984855 https://doi.org/10.3762/bjnano.10.82 Zobrazit plný text záznamu