Related papers: Quantum phonon transport of molecular junctions am…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
Electrical transport through single-walled carbon nanotubes (SWNTs) is investigated by using the nearest-neighbor tight-binding model coupled with two electron reservoirs. When the SWNT-electrode coupling is not axially symmetric,…
The phonon thermal conductance of sub-nanometric vacuum gaps between two in-plane nanoribbons of two-dimensional materials (graphene and silicene) is analyzed using the atomistic Green's function method and by employing the Tersoff and…
We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
We calculate the frequency-dependent mesoscopic acoustic phonon transmission probability through the abrupt junction between a semi-infinite, one-dimensional cylindrical quantum wire and a three-dimensional bulk insulator, using a…
In the present work, we study heat transport through a one dimensional time-dependent nanomechanical system. The microscopic model consists of coupled chains of atoms, considering local and non-local interactions between particles. We show…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
The thermal conductivity of low-dimensional materials and graphene nanoribbons in particular, is limited by the strength of line-edge-roughness scattering. One way to characterize the roughness strength is the dependency of the thermal…
High electric conductivity ~100 MegaSiemens/m and Seebeck coefficient >200 mkV/K of carbon nanotubes (CNT) make them attractive for a variety of applications. Unfortunately, a high thermal conductivity ~ 3000 W/(m*K) due to the phonon…
Normal mode phonon transmissions are studied in carbon nanotubes with the presence of Stone-Wales (SW) defect, using a mode-matching method and through the analysis of symmetry. The calculation shows that the transmission for low group…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
In this work, using the scattering matrix method, we have investigated the transmission coefficients and the thermal conductivity in a double-bend waveguide structure. The transmission coefficients show strong resonances due to the…