Related papers: Nonequilibrium Green's function approach to mesosc…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
Graphane and graphene are both two-dimensional materials but of different bonding configurations, which can result in distinct thermal conduction properties. We simulate thermal conduction in graphane nanoribbons (GANRs) using the…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
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…
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…
We review recent developments in nonlinear quantum transport through nanostructures and mesoscopic systems driven by thermal gradients or in combination with voltage biases. Low-dimensional conductors are excellent platforms to analyze both…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
We find that introducing segmented isotopic disorder patterns may considerably reduce the thermal conductivity of pristine carbon nanotubes below the uncorrelated disorder value. This is a result of the interplay between different length…
We develop a nonequilibrium Green's function theory for dispersion interactions between two nanostructures, each an open quantum system driven into a nonequilibrium steady state by an applied bias voltage. Starting from the two-particle…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
We report electrical transport experiments using the phenomenon of electrical breakdown to perform thermometry that probe the thermal properties of individual multi-walled nanotubes. Our results show that nanotubes can readily conduct heat…
We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification.…
We follow the nonequilibrium Green's function formalism to study time-dependent thermal transport in a linear chain system consisting of two semi-infinite leads connected together by a coupling that is harmonically modulated in time. The…
Tuning thermal transport in nanostructured materials is a powerful approach to develop high-efficiency thermoelectric materials. Using a recently developed approach based on the phonon mean free path dependent Boltzmann transport equation,…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum…