Obodo, J T*; Rungger, I; Sanvito, S*; Schwingenschlogl, U* (2016) Current-induced changes of migration energy barriers in graphene and carbon nanotubes. Nanoscale, 8 (19). pp. 10310-10315.

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Abstract

An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atoms migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative.

Item Type:	Article
Keywords:	graphene, carbon nanotubes, electromigration, device breakdown
Subjects:	Advanced Materials Advanced Materials > Materials Modelling
Identification number/DOI:	10.1039/c6nr00534a
Last Modified:	02 Feb 2018 13:13
URI:	http://eprintspublications.npl.co.uk/id/eprint/7102

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