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Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions
7. C. R. Dean, A. F. Young, I. Meric, C. Lee, L. Wang, S. Sorgenfrei, K. Watanabe, T. Taniguchi, P. Kim, K. L. Shepard, and J. Hone, Nature Nanotechnol. 5, 722 (2010).
19. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
22.All the calculations are performed in the framework of DFT as it is implemented in QUANTUM-ESPRESSO package [ P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo et al., J. Phys.: Condens. Matter 21, 395502 (2009)]. We used LDA norm-conserving pseudopotentials for all the atomic species, a 65 Ry energy cut off in the plane wave expansion and a and regular k-point mesh for G/h-BN and G/SiC, respectively. Four q-points have been used in the direction of transport for the interfacial thermal resistance calculations.
23. A. Calzolari, T. Jayasekera, K. W. Kim, and M. Buongiorno Nardelli, “Ab initio thermal transport properties of nanostructures from density functional perturbation theory” (unpublished).
See supplementary material at http://dx.doi.org/10.1063/1.4752437
for schematic diagram of an interface between two semiinfinite leads (Fig. S1); for bulk and interface structures (Figs. S2 and S3); and for bulk BN, G, and SiC characterization (Figs. S4–S6). [Supplementary Material]
26.In all these geometries, there is a residual lattice mismatch between the graphene and the substrate to satisfy lateral periodic boundary conditions (graphene is isotropically strained 7% on SiC and 2% on h-BN). Planar isotropic strain does not qualitatively change the heat conduction in the perpendicular direction.
30. P. E. Hopkins, M. Baraket, E. V. Barnat, T. E. Beechem, S. P. Kearney, J. C. Duda, J. T. Robinson, and S. G. Walton, Nano Lett. 12, 590 (2012).
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