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Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines

Roland Gillen Orcid Logo, Janina Maultzsch

Journal of Physics: Condensed Matter, Volume: 36, Issue: 29, Start page: 295501

Swansea University Author: Roland Gillen Orcid Logo

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DOI (Published version): 10.1088/1361-648x/ad3b5a

Abstract

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of material...

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Published in: Journal of Physics: Condensed Matter
ISSN: 0953-8984 1361-648X
Published: IOP Publishing 2024
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URI: https://cronfa.swan.ac.uk/Record/cronfa66642
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spelling v2 66642 2024-06-11 Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines 8fd99815709ad1e4ae52e27f63257604 0000-0002-7913-0953 Roland Gillen Roland Gillen true false 2024-06-11 ACEM Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of materials with defined physical properties. In this context, a priori knowledge of the electronic, vibrational and optical properties provided by modern ab initio simulation methods can act as a valuable guide for the design of novel synthetic carbon-based building blocks. Using density functional theory, we performed simulations of the electronic properties of armchair-edged graphene nanoribbons (AGNR) with a bisecting 4–8 ring defect line. We show that the electronic structures of the defective nanoribbons of increasing width can be classified into three distinct families of semiconductors, similar to the case of pristine AGNR. In contrast to the latter, we find that every third nanoribbon is a zero-gap semiconductor with Dirac-type crossing of linear bands at the Fermi energy. By employing tight-binding models including interactions up to third-nearest neighbors, we show that the family behavior, the formation of direct and indirect band gaps and of linear band crossings in the defective nanoribbons is rooted in the electronic properties of the individual nanoribbon halves on either side of the defect lines, and can be effectively through introduction of additional 'interhalf' coupling terms. Journal Article Journal of Physics: Condensed Matter 36 29 295501 IOP Publishing 0953-8984 1361-648X density functional theory, electronic properties, graphene nanoribbons, defects, Dirac bands 25 7 2024 2024-07-25 10.1088/1361-648x/ad3b5a COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University Another institution paid the OA fee The authors gratefully acknowledge the scientific support and HPC resources provided by the Erlangen National High Performance Computing Center (NHR@FAU) of the Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) uUnder the NHR Project b181dc. NHR funding is provided by federal and Bavarian state authorities. NHR@FAU hardware is partially funded by the German Research Foundation (DFG)- 440719683. This work was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)- GRK2861- 491865171 and Project Number 182849149 (SFB 953, B13) 2024-07-08T17:50:33.9128008 2024-06-11T12:26:21.2353930 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Roland Gillen 0000-0002-7913-0953 1 Janina Maultzsch 2 66642__30852__6ac7069da18d4f15a4fd770990c54056.pdf 66642.VoR.pdf 2024-07-08T17:49:37.9552952 Output 1315312 application/pdf Version of Record true Released under the terms of the Creative Commons Attribution 4.0 licence. true eng https://creativecommons.org/licenses/by/4.0/
title Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
spellingShingle Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
Roland Gillen
title_short Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
title_full Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
title_fullStr Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
title_full_unstemmed Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
title_sort Family behavior and Dirac bands in armchair nanoribbons with 4–8 defect lines
author_id_str_mv 8fd99815709ad1e4ae52e27f63257604
author_id_fullname_str_mv 8fd99815709ad1e4ae52e27f63257604_***_Roland Gillen
author Roland Gillen
author2 Roland Gillen
Janina Maultzsch
format Journal article
container_title Journal of Physics: Condensed Matter
container_volume 36
container_issue 29
container_start_page 295501
publishDate 2024
institution Swansea University
issn 0953-8984
1361-648X
doi_str_mv 10.1088/1361-648x/ad3b5a
publisher IOP Publishing
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
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description Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of materials with defined physical properties. In this context, a priori knowledge of the electronic, vibrational and optical properties provided by modern ab initio simulation methods can act as a valuable guide for the design of novel synthetic carbon-based building blocks. Using density functional theory, we performed simulations of the electronic properties of armchair-edged graphene nanoribbons (AGNR) with a bisecting 4–8 ring defect line. We show that the electronic structures of the defective nanoribbons of increasing width can be classified into three distinct families of semiconductors, similar to the case of pristine AGNR. In contrast to the latter, we find that every third nanoribbon is a zero-gap semiconductor with Dirac-type crossing of linear bands at the Fermi energy. By employing tight-binding models including interactions up to third-nearest neighbors, we show that the family behavior, the formation of direct and indirect band gaps and of linear band crossings in the defective nanoribbons is rooted in the electronic properties of the individual nanoribbon halves on either side of the defect lines, and can be effectively through introduction of additional 'interhalf' coupling terms.
published_date 2024-07-25T17:51:02Z
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