Thermoelectric Transport in Graphene/$h$-BN/Graphene Heterostructures: A Computational Study

Abstract

We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated from the Density Functional Theory (DFT) based plane-wave method. Calculations were carried out for three, four and five BN layers sandwiched between Graphene layers with three different arrangements to obtain the Seebeck coefficient and Power factor in $T\sim 25-400$K range. Moreover, using Molecular Dynamics (MD) simulations with very large simulation cell we obtained the thermal conductance ($K$) of these heterostructures and obtained finally the Figure-of-Merit ($ZT$). These results are in agreement with recently reported experimental measurements.

arXiv comment11 pages, 6 figures

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• Midgap states and band gap modification in defective graphene/h-BN heterostructures
• Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX${}_2$ (X= S, Se, Te)
• Thermal boundary conductance and phonon transmission in hexagonal boron nitride/graphene heterostructures