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Effect of chemical modification on electronic transport properties of carbyne

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journal contribution
posted on 2022-11-22, 21:13 authored by G. R. Berdiyorov, U. Khalilov, H. Hamoudi, Erik C. Neyts

Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Other Information

Published in: Journal of Computational Electronics
License: https://creativecommons.org/licenses/by/4.0
See article on publisher's website: http://dx.doi.org/10.1007/s10825-020-01639-7

History

Language

  • English

Publisher

Springer Science and Business Media LLC

Publication Year

  • 2021

Institution affiliated with

  • Hamad Bin Khalifa University

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