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Introduction of near to Far Infrared Range Direct Band Gaps in Graphene: A First Principle Insight

Kumar, J and Ansh, Ansh and Shrivastava, M (2021) Introduction of near to Far Infrared Range Direct Band Gaps in Graphene: A First Principle Insight. In: ACS Omega .

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Official URL: https://doi.org/10.1021/acsomega.0c06058


Lack of band gaps hinders application of graphene in the fields like logic, optoelectronics, and sensing despite its various extraordinary properties. In this work, we have done systematic investigations on direct band gap opening in graphene by hydrogenation and fluorination of carbon vacancies using the density functional theory computational approach. We have seen that although a carbon vacancy (void) opens an indirect band gap in graphene, it also creates unwanted mid gap (trap) states, which is attributed to unbound orbitals of the nearest unsaturated carbon atoms at the vacant site. The unsaturated carbon atoms and corresponding trap states can degrade the stability of graphene and create band gaps particularly for large size vacancies. We have proposed that hydrogenation or fluorination of the unsaturated carbon atoms near the vacant site helps in disappearance of the trap states while contributing to promising direct band gaps in graphene. The opened band gap is tunable in the infrared regime and persists for different sizes and densities of hydrogenated or fluorinated patterns. In addition, we have also found that the proposed approach is thermodynamically favorable as well as stable. This keeps the planar nature of the graphene monolayer, despite creation of defects and subsequent functionalization, thereby making it useful for 2D material-based electronics, optoelectronics, and sensing applications. © 2021 The Authors. Published by American Chemical Society.

Item Type: Journal Article
Publication: ACS Omega
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to American Chemical Society
Department/Centre: Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 23 Mar 2021 10:09
Last Modified: 23 Mar 2021 10:09
URI: http://eprints.iisc.ac.in/id/eprint/68539

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