Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands
Abstract
Motivated by the technological relevance of S-doped few-layer graphene (FLG) in battery applications and in the oxygen reduction reaction, we systematically explore the effect of basal plane S-doping on the electronic properties of mono-, bi-, and four-layer graphene, using first-principles calculations with van der Waals corrections. In the monolayer we find a variety of effects ranging from a sustained Dirac cone with localized impurity bands away from the Fermi level for thiophenic doping (2V1S) to a band gap opening of 0.4 eV and impurity flat bands close to the Fermi-level for graphitic doping (1V1S) and an additional n-type doping together with spin-polarization for thiopyranic doping (4V3S). Incorporation in FLG leads to modification of the Dirac cone into a set of hyperbolic touching bands in 2V1S; reduction (bilayer) and closing of the band gap with additional hyperbolic touching bands in conjunction with an impurity flat band at the Fermi level in 1V1S and 4V3S and a reduction of spin polarization in the latter. Overall, S-doping enables design of the band structure and tuning the electronic behavior of FLG from metallic to insulating and from linear dispersion to impurity flat bands that makes S-doped FLG a promising material for versatile technological applications.
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BibTeX
@misc{sahinovic2026engineering,
title = {{Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands}},
author = {Armin Sahinovic and Rossitza Pentcheva},
howpublished = {arXiv},
year = {2026},
month = aug,
doi = {10.48550/arxiv.2605.12256},
eprint = {2605.12256},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.12256},
}
RIS
TY - UNPB
TI - Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands
AU - Armin Sahinovic
AU - Rossitza Pentcheva
PY - 2026
DA - 2026/08/28
PB - arXiv
DO - 10.48550/arxiv.2605.12256
UR - https://arxiv.org/abs/2605.12256
AB - Motivated by the technological relevance of S-doped few-layer graphene (FLG) in battery applications and in the oxygen reduction reaction, we systematically explore the effect of basal plane S-doping on the electronic properties of mono-, bi-, and four-layer graphene, using first-principles calculations with van der Waals corrections. In the monolayer we find a variety of effects ranging from a sustained Dirac cone with localized impurity bands away from the Fermi level for thiophenic doping (2V1S) to a band gap opening of 0.4 eV and impurity flat bands close to the Fermi-level for graphitic doping (1V1S) and an additional n-type doping together with spin-polarization for thiopyranic doping (4V3S). Incorporation in FLG leads to modification of the Dirac cone into a set of hyperbolic touching bands in 2V1S; reduction (bilayer) and closing of the band gap with additional hyperbolic touching bands in conjunction with an impurity flat band at the Fermi level in 1V1S and 4V3S and a reduction of spin polarization in the latter. Overall, S-doping enables design of the band structure and tuning the electronic behavior of FLG from metallic to insulating and from linear dispersion to impurity flat bands that makes S-doped FLG a promising material for versatile technological applications.
ER -