Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands

[2605.12256] Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2605.12256 (cond-mat) [Submitted on 12 May 2026 ( v1 ), last revised 28 Aug 2026 (this version, v2)] Title: Engineering the band structure of few-layer graphene by S-doping: from linear dispersion to impurity flat bands Authors: Armin Sahinovic , Rossitza Pentcheva View PDF HTML (experimental) 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. Comments: 14 pages, 9 figures Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2605.12256 [cond-mat.mtrl-sci] (or arXiv:2605.12256v2 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2605.12256 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Armin Sahinovic [ view email ] [v1] Tue, 12 May 2026 15:25:11 UTC (11,660 KB) [v2] Fri, 28 Aug 2026 10:27:59 UTC (11,826 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-05 Change to browse by: cond-mat References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab)

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