Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction

Ransell D'Souza; Sugata Mukherjee

doi:10.1063/1.5046339

paper

Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction

arXiv:1809.00823 · doi:10.1063/1.5046339

Abstract

Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our previously calculated results (Phys Rev B 95 085435 (2017)) of electrical transport, we report results of thermoelectric figure-of-merit (ZT ) of monolayer and bilayer Graphene. We find nearly ten-fold increase in ZT for the graphene sample doped with boron nitride and reduced sample length. We also compare \k{appa} L calculated using the iterative real space method with conventional analytical Callaway-Klemens method and obtain the flexural (ZA) phonon modes to be dominant in thermal transport unlike in the latter method. Our calculations are in good agreement with available experimental data.

arXiv comment11 pages, 9 figures. Recently accepted in Journal of Applied Physics

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