A first-principles study of electronic properties of H and F-Terminated zigzag BNC nanoribbons

Naresh Alaal, Nikhil Medhekar, Alok Shukla

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Nanoribbons are quasi one-dimensional structures which have interesting electronic properties on the basis of their edge geometries, and width. We studied the electronic properties of hydrogen and fluorine-Terminated zigzag BNC nanoribbons (BNCNRs) using a first-principles based density functional theory approach. We considered BNCNRs that were composed of an equal number of C-C and B-N dimers; one of the edges ends with an N atom and opposite edge ends with a C atom. These two edge atoms are passivated by H or F atoms. Our results suggest that hydrogen-Terminated BNCNRs (H-BNCNRs) and flourine-Terminated BNCNRs (F-BNCNRs) have different electronic properties. H-BNCNRs exhibit intrinsic half-metallic behavior while F-BNCNRs are indirect band gap semiconductors. Chemical functionalization of BNCNRs with H and F atoms show that BNCNRs have a diverse range of electronic properties.

Original languageEnglish
Title of host publicationProceeding of International Conference on Condensed Matter and Applied Physics (ICC 2015)
Subtitle of host publication30-31 October 2015, Bikaner, India
EditorsManoj Singh Shekhawat, Sudhir Bhardwaj, Bhuvneshwer Suthar
PublisherAmerican Institute of Physics
Number of pages4
ISBN (Electronic)9780735413757
Publication statusPublished - 6 May 2016
EventInternational Conference on Condensed Matter and Applied Physics, ICC 2015 - Bikaner, India
Duration: 30 Oct 201531 Oct 2015


ConferenceInternational Conference on Condensed Matter and Applied Physics, ICC 2015

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