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Register a new userOptimizing Thermal Transport in Graphene Nanoribbon Based on Phonon Resonance Hybridization
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As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene nanoribbon and obtained minimized thermal conductance by means of designing pillared nanostructures based on resonance hybridization. Specifically, the optimization of thermal conductance was performed by the combination of atomic Green` s function and Bayesian optimization. Interestingly, it is found that thermal conductance decreases non-monotonically with the increasing of number for pillared structure, which is severed as resonator and blocks phonon transport. Further mode-analysis and atomic Green` s function calculations revealed that the anomalous tendency originates from decreased phonon transmission in a wide frequency range. Additionally, nonequilibrium molecular dynamics simulations are performed to verify the results with the consideration of high-order phonon scattering. This finding provides novel insights into the control of phonon transport in nanostructures.
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We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schrodinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the one-dimensional electrostatics along the ribbon length. Band-bending and doping effects strongly influence the transport properties, giving rise to conductance asymmetries and a selective suppression of the subband formation. Junction electrostatics and p-type characteristics drive the conduction mechanism in the case of high work function Au, Pd and Pt electrodes, while contact resistance becomes dominant in the case of Al.
We investigate the conductivity $sigma$ of graphene nanoribbons with zigzag edges as a function of Fermi energy $E_F$ in the presence of the impurities with different potential range. The dependence of $sigma(E_F)$ displays four different types of behavior, classified to different regimes of length scales decided by the impurity potential range and its density. Particularly, low density of long range impurities results in an extremely low conductance compared to the ballistic value, a linear dependence of $sigma(E_F)$ and a wide dip near the Dirac point, due to the special properties of long range potential and edge states. These behaviors agree well with the results from a recent experiment by Miao emph{et al.} (to appear in Science).
Results of quantum mechanical simulations of the influence of edge disorder on transport in graphene nanoribbon metal oxide semiconductor field-effect transistors (MOSFETs) are reported. The addition of edge disorder significantly reduces ON-state currents and increases OFF-state currents, and introduces wide variability across devices. These effects decrease as ribbon widths increase and as edges become smoother. However the bandgap decreases with increasing width, thereby increasing the band-to-band tunneling mediated subthreshold leakage current even with perfect nanoribbons. These results suggest that without atomically precise edge control during fabrication, MOSFET performance gains through use of graphene will be difficult to achieve.
Step junctions are often present in layered materials, i.e. where single-layer regions meet multi-layer regions, yet their effect on thermal transport is not understood to date. Here, we measure heat flow across graphene junctions (GJs) from monolayer to bilayer graphene, as well as bilayer to four-layer graphene for the first time, in both heat flow directions. The thermal conductance of the monolayer-bilayer GJ device ranges from ~0.5 to 9.1x10^8 Wm-2K-1 between 50 K to 300 K. Atomistic simulations of such GJ device reveal that graphene layers are relatively decoupled, and the low thermal conductance of the device is determined by the resistance between the two dis-tinct graphene layers. In these conditions the junction plays a negligible effect. To prove that the decoupling between layers controls thermal transport in the junction, the heat flow in both directions was measured, showing no evidence of thermal asymmetry or rectification (within experimental error bars). For large-area graphene applications, this signifies that small bilayer (or multilayer) islands have little or no contribution to overall thermal transport.
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic thermal conductivity ($kappa_p$) along linear ultra-narrow GBs comprising periodically-repeating pentagon-heptagon dislocations. Greens function calculations and spectral energy density analysis indicate that $kappa_p$ is the complex manifestation of the periodic strain field, which behaves as a reflective diffraction grating with both diffuse and specular phonon reflections, and represents a source of anharmonic phonon-phonon scattering. Our findings provide new insights into the integrity of the phononic thermal transport in GB graphene.
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