Kumar, K., de Leeuw, N.H. orcid.org/0000-0002-8271-0545, Adam, J. et al. (1 more author) (2024) Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study. Beilstein Journal of Nanotechnology, 15. pp. 1440-1452. ISSN 2190-4286
Abstract
High mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various applications. However, the metallic nature of these materials restricts their applications in specific domains. Strain engineering is a versatile technique to tailor the distribution of energy levels, including bandgap opening between the energy bands. ψ-Graphene is a newly predicted 2D nanosheet of carbon atoms arranged in 5,6,7-membered rings. The half and fully hydrogenated (hydrogen-functionalized) forms of ψ-graphene are called ψ-graphone and ψ-graphane. Like ψ-graphene, ψ-graphone has a zero bandgap, but ψ-graphane is a wide-bandgap semiconductor. In this study, we have applied in-plane and out-of-plane biaxial strain on pristine and hydrogenated ψ-graphene. We have obtained a bandgap opening (200 meV) in ψ-graphene at 14% in-plane strain, while ψ-graphone loses its zero-bandgap nature at very low values of applied strain (both +1% and −1%). In contrast, fully hydrogenated ψ-graphene remains unchanged under the influence of mechanical strain, preserving its initial characteristic of having a direct bandgap. This behavior offers opportunities for these materials in various vital applications in photodetectors, solar cells, LEDs, pressure and strain sensors, energy storage, and quantum computing. The mechanical strain tolerance of pristine and fully hydrogenated ψ-graphene is observed to be −17% to +17%, while for ψ-graphone, it lies within the strain span of −16% to +16%.
Metadata
Item Type: | Article |
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Copyright, Publisher and Additional Information: | © 2024 Kumar et al.; licensee Beilstein-Institut. This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement (https://www.beilstein-journals.org/bjnano/terms), which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0). The reuse of material under this license requires that the author(s), source and license are credited. Third-party material in this article could be subject to other licenses (typically indicated in the credit line), and in this case, users are required to obtain permission from the license holder to reuse the material. |
Keywords: | 2D materials; defects; DFT; graphene; ψ-graphene; strain |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 16 Dec 2024 15:18 |
Last Modified: | 16 Dec 2024 15:18 |
Status: | Published |
Publisher: | Beilstein Institut |
Identification Number: | 10.3762/bjnano.15.116 |
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Sustainable Development Goals: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:220812 |