相关论文: Tutorial: Concepts and numerical techniques for mo…

Thermal engineering of quantum devices has attracted much attention since the discovery of quantized thermal conductance of phonons. Although easily submerged in numerous excitations in macro-systems, quantum behaviors of phonons manifest…

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…

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…

The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…

Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and thermal transport in aerogels. At these separation distances,…

In this paper, we present a mode space method for atomistic non-equilibrium Green's function simulations of armchair graphene nanoribbon FETs that includes electron-phonon scattering. With reference to both conventional and tunnel FET…

Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…

Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while…

We present a general nonequilibrium Green's function formalism for modeling heat transfer in systems characterized by linear response that establishes the formal algebraic relationships between phonon and radiative conduction, and reveals…

This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…

Crystal phase engineering gives access to new types of superlattices where, rather than different materials, different crystal phases of the same material are juxtaposed. Here, by means of atomistic nonequilibrium molecular dynamics…

The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…

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…

The thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium…

We derive expression for energy flux in terms of lattice normal mode coordinates. Energy transmission across solid junctions from lattice dynamic point of view is given and its relation with atomic masses, lattice constants, and group…

Recent experiments have indicated that employing nanostructures can enhance interfacial heat transport, but the mechanism by which different structural morphologies and dimensions contribute to the full-spectrum phonon interfacial transport…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…

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 theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…