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

TL;DR

This study uses computational methods to analyze thermoelectric properties of Graphene/BN/Graphene heterostructures, calculating key parameters like Seebeck coefficient, power factor, and ZT across various configurations and temperatures.

Contribution

It provides a comprehensive first-principles computational analysis of thermoelectric transport in G/BN/G heterostructures, including thermal conductance and figure-of-merit, aligning with experimental data.

Findings

Seebeck coefficient and power factor vary with BN layer number and arrangement.

Thermal conductance and ZT are quantified for different heterostructure configurations.

Results agree with recent experimental measurements.

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.