Phonon transport at the interfaces of vertically stacked graphene and hexagonal boron nitride heterostructures

Nanoscale
Zhequan YanSatish Kumar

Abstract

Hexagonal boron nitride (h-BN) is a promising substrate for graphene based nano-electronic devices. We investigate the ballistic phonon transport at the interface of vertically stacked graphene and h-BN heterostructures using first principles density functional theory and atomistic Green's function simulations considering the influence of lattice stacking. We compute the frequency and wave-vector dependent transmission function and observe distinct stacking-dependent phonon transmission features for the h-BN/graphene/h-BN sandwiched systems. We find that the in-plane acoustic modes have the dominant contributions to the phonon transmission and thermal boundary conductance (TBC) for the interfaces with the carbon atom located directly on top of the boron atom (C-B matched) because of low interfacial spacing. The low interfacial spacing is a consequence of the differences in the effective atomic volume of N and B and the difference in the local electron density around N and B. For the structures with the carbon atom directly on top of the nitrogen atom (C-N matched), the spatial distance increases and the contribution of in-plane modes to the TBC decreases leading to higher contributions by out-of-plane acoustic modes. We find th...Continue Reading

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Citations

Feb 6, 2017·Nanotechnology·Gabriela C CorreaZlatan Aksamija
Dec 5, 2017·Nanoscale·Yilin WangLiangbing Hu
May 29, 2018·Nanoscale·Ruiqiang GuoAustin J Minnich
Nov 15, 2018·Physical Chemistry Chemical Physics : PCCP·Zhequan Yan, Satish Kumar
Dec 5, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xue-Kun Chen, Ke-Qiu Chen
Dec 10, 2016·ACS Applied Materials & Interfaces·Zhequan YanSatish Kumar
Mar 11, 2020·ACS Applied Materials & Interfaces·Xue-Kun ChenKe-Qiu Chen
Oct 29, 2020·The Journal of Physical Chemistry Letters·Qi ZhangJiebo Li

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