Enhancement of thermal transport properties of asymmetric Graphene/hBN nanoribbon heterojunctions by substrate engineering

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Medrano Sandonas L.
Cuba-Supanta G.
Gutierrez R.
Dianat A.
Landauro C.V.
Cuniberti G.
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Elsevier Ltd
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Two-dimensional heterostructures offer a new route to manipulate phonons at the nanoscale. By performing non-equilibrium molecular dynamics simulations we address the thermal transport properties of structurally asymmetric graphene/hBN nanoribbon heterojunctions deposited on several substrates: graphite, Si(100), SiC(0001), and SiO2. Our results show a reduction of the interface thermal resistance in coplanar G/hBN heterojunctions upon substrate deposition which is mainly related to the increment on the power spectrum overlap. This effect is more pronounced for deposition on Si(100) and SiO2 substrates, independently of the planar stacking order of the materials. Moreover, it has been found that the thermal rectification factor increases as a function of the degree of structural asymmetry for hBN-G nanoribbons, reaching values up to 24%, while it displays a minimum () for G-hBN nanoribbons. More importantly, these properties can also be tuned by varying the substrate temperature, e.g., thermal rectification of symmetric hBN-G nanoribbon is enhanced from 8.8% to 79% by reducing the temperature of Si(100) substrate. Our investigation yields new insights into the physical mechanisms governing heat transport in G/hBN heterojunctions, and thus opens potential new routes to the design of phononic devices.
L.M.S. thanks to the International Max Planck Research School Dynamical processes in atoms, molecules and solids and the Deutscher Akademischer Austauschdienst(DAAD) for the financial support. G.C.S. and C.V.L. are grateful to National Council of Science and Technology (CONCYTEC) from Peru for the financial support through the Doctoral Program for Peruvian Universities (Nº 218-2014-CONCYTEC) and the Peruvian Excellence Center Program, respectively. This work has also been partly supported by the German Research Foundation(DFG) within the Cluster of Excellence “Center for Advancing Electronics Dresden”. We acknowledge the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for computational resources.
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Transportation routes, Deposition, Graphene, Interfaces (materials), Molecular dynamics, Nanoribbons, Silica, Silicon, Silicon carbide, Substrates, Transport properties, Interface thermal resistance, Non equilibrium molecular dynamic (NEMD), Rectification factors, Structural asymmetry, Substrate engineering, Substrate temperature, Thermal transport, Thermal transport properties, Heterojunctions