Year: 2026
Type: article
Abstract: C. Electronic-structure calculations reveal a substantial modification induced by Janus symmetry breaking. While the parent MXenes exhibit metallic characteristics, at the PBE level, Janus YNbC shows semimetallic behaviour, characterized by a small indirect band overlap of approximately 14.6 meV, whereas the HSE functional produces a finite indirect band gap of approximately 0.1 eV, indicating narrow-gap semiconducting behaviour at this level of theory. Furthermore, the calculated thermoelectric transport coefficients demonstrate a favorable thermoelectric response for YNbC compared with the parent MXenes. Overall, Janus engineering offers a promising route to transforming metallic MXenes into narrow-gap materials with favorable electronic thermoelectric transport properties. These results suggest that narrow-bandgap YNbC holds promise for electronic and thermoelectric applications.
Source: RSC Advances
DOI: 10.1039/d6ra06232f
Authors: Hamze Mousavi, Moein Asshabi
Institution: Razi University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,042
OpenAlex ID: W7223046859