Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study

2016/03/03 by Ransell D'Souza, Ransell D’Souza, Sugata Mukherjee
Chemistry · Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Bilayer graphene #Boron nitride #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Graphene #Graphene research and applications #Heterojunction #Materials science #Nanotechnology #Optoelectronics #Physics #Seebeck coefficient #Thermal conductivity #Thermal properties of materials #Thermodynamics #Thermoelectric effect #cond-mat.mes-hall

paper · pdf · doi:10.1016/j.physe.2016.03.006

published as Physica E,81 (2016), 96-101 · 11 pages, 6 figures

openalex publication_date 2016/03/03 · arxiv created 2016/03/22 · arxiv updated 2016/03/23 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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∼ 25-400K 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.

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