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Title: First-principles study of the thermoelectric properties of strained graphene nanoribbons
Authors: Yeo, P.S.E.
Sullivan, M.B.
Loh, K.P. 
Gan, C.K.
Issue Date: 28-Sep-2013
Citation: Yeo, P.S.E., Sullivan, M.B., Loh, K.P., Gan, C.K. (2013-09-28). First-principles study of the thermoelectric properties of strained graphene nanoribbons. Journal of Materials Chemistry A 1 (36) : 10762-10767. ScholarBank@NUS Repository.
Abstract: We study the transport properties, in particular the thermoelectric figure of merit (ZT), of armchair graphene nanoribbons, AGNR-N (for N = 4-12, with widths ranging from 3.7 to 13.6 Å), through strain engineering, where N is the number of carbon dimer lines across the AGNR width. We find that the tensile strain applied to AGNR-N changes the transport properties by modifying the electronic structures and phonon dispersion relationships. The tensile strain increases the ZT value of the AGNR-N families with N = 3p and N = 3p + 2, where p is an integer. Our analysis based on accurate density-functional theory calculations suggests a possible route to increase the ZT values of AGNR-N for potential thermoelectric applications. © 2013 The Royal Society of Chemistry.
Source Title: Journal of Materials Chemistry A
ISSN: 20507488
DOI: 10.1039/c3ta12211e
Appears in Collections:Staff Publications

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