Engineering few-layer graphene by S-doping: from sustaining linear dispersion to flat bands
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| Format: | Preprint |
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2026
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| author | Sahinovic, Armin Pentcheva, Rossitza |
| author_facet | Sahinovic, Armin Pentcheva, Rossitza |
| contents | 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 in thiophenic doping (2V1S) to a band gap opening of 0.4 eV and flat bands close to the Fermi-level in graphitic doping (1V1S) and an additional $n$-type doping together with spin-polarization, when three S-atoms are adsorbed in a four-site vacancy (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 the 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 dispersive to flat bands that makes S-doped FLG a promising material for versatile technological applications. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_12256 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Engineering few-layer graphene by S-doping: from sustaining linear dispersion to flat bands Sahinovic, Armin Pentcheva, Rossitza Materials Science 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 in thiophenic doping (2V1S) to a band gap opening of 0.4 eV and flat bands close to the Fermi-level in graphitic doping (1V1S) and an additional $n$-type doping together with spin-polarization, when three S-atoms are adsorbed in a four-site vacancy (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 the 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 dispersive to flat bands that makes S-doped FLG a promising material for versatile technological applications. |
| title | Engineering few-layer graphene by S-doping: from sustaining linear dispersion to flat bands |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.12256 |