Related papers: Anharmonicity strongly enhancing thermal interface…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
Radiative heat transfer (RHT) at the nanoscale can vastly exceed the far-field blackbody limit due to the tunneling of evanescent waves, a phenomenon traditionally described by fluctuational electrodynamics (FE). While FE has been…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
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,…
$\beta-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($\kappa$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a…
After reviewing the main features of anomalous energy transport in 1D systems, we report simulations performed with chains of noisy anharmonic oscillators. The stochastic terms are added in such a way to conserve total energy and momentum,…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
Due to their aspect ratio and wide range of thermal conductivities, nanotubes hold significant promise as heat-management nanocomponents. Their practical use is, however, often limited by thermal resistance introduced by structural defects…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The presence of interfaces in semiconductor devices substantially hinders thermal transport, contributing disproportionately to the overall thermal resistance. However, approaches to enhance interfacial thermal transport remain scarce…
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of…
We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
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 argue that the relative thermal conductance between interfaces with different morphologies is controlled by crystal structure through $M_{min}/M_c > 1$, the ratio between the {\it minimum mode} count on either side $M_{min}$, and the…
The role of interfacial nonidealities and disorder on thermal transport across interfaces is traditionally assumed to add resistance to heat transfer, decreasing the thermal boundary conductance (TBC).$^1$ However, recent computational…