https://doi.org/10.1140/epjp/s13360-024-05278-w
Regular Article
Half halogenation tailoring properties of SnC monolayers: toward superior 2D optoelectronic materials
1
LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, MB 1014 RP, Rabat, Morocco
2
CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, MB 1014 RP, Rabat, Morocco
3
College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Rabat, Morocco
4
Physics Department, FST, University of Tunis El Manar, Tunis, Tunisia
b
lalla-btissam.drissi@fsr.um5.ac.ma
Received:
13
March
2024
Accepted:
16
May
2024
Published online:
5
June
2024
This study comprehensively explores the influence of halogen atoms, F and Cl, as well as H-atom chemical functionalization on the structural, electronic, magnetic, and optical attributes of SnC monolayers, employing density functional theory in conjunction with the full-potential linearly extended plane wave method. The partially functionalized SnC monolayers exhibit stability in a buckled honeycomb-like arrangement. Electronic structure analyzes unveil that pristine SnC monolayers feature an indirect band gap, whereas functionalization induces metallic behavior in SnC-Cl, SnC-F, and SnC-H monolayers. Notably, Cl-SnC, F-SnC, and H-SnC monolayers exhibit direct band gaps, marking an indirect-to-direct band gap transition. Furthermore, single layers of F-SnC, Cl-SnC, and SnC-H are anticipated to demonstrate antiferromagnetic behavior, while SnC-F, Cl-SnC, and H-SnC sheets are predicted to be ferromagnetic. Additionally, functionalized monolayers, with semiconducting behavior, exhibit promising optical properties, with the ability to absorb light across a wide energy range from infrared to ultraviolet, accompanied by large absorption coefficients. Overall, our results suggest that functionalized SnC monolayers possess the potential to serve as superior 2D optoelectronic materials compared to pristine SnC, offering enhanced absorption capabilities and tunable electronic and magnetic characteristics.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
