Related papers: Quantum mechanical modeling of anharmonic phonon-p…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Coherent thermal transport in nanopatterned structures is a topic of considerable interest, but whether it occurs in certain structures remains unclear due to poor understanding of which phonons conduct heat. Here, we perform the first…
Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
The ability to control phonons in solids is key for diverse quantum applications, ranging from quantum information processing to sensing. Often, phonons are sources of noise and decoherence, since they can interact with a variety of…
The use of structurally complex lattice defects, such as functional groups, embedded nanoparticles, and nanopillars, to generate phonon scattering is a popular approach in phonon engineering for thermoelectric applications. However, the…
We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…
Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular-dynamics simulations provides an illuminating view of both the type and extent of…
Understanding phonon transport mechanisms in nanostructures is of great importance for delicately tailoring thermal properties. Combining phonon particle and wave effects through different strategies, previous studies have obtained…
Field-effect transistors (FETs) predominantly utilize electrons for signal processing in modern electronics. In contrast, phonon-based field-effect transistors (PFETs)-which employ phonons for active thermal management-remain markedly…
In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…