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API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic…

Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…

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…

Recent advances in synthesis and electrical characterization of nanofibers and nanotubes made out of various conjugated polymers attract attention of the research community to studies of transport properties of these materials. In this work…

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal…

Heat transport by acoustic phonons in 2D materials is fundamentally different from that in 3D crystals because the out-of-plane phonons propagate in a unique way that strongly depends on tension and bending rigidity. Since in-plane and…

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…

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 calculate phonon shifts of external modes of a bunch of carbon nanotubes. A simple model based on atom-atom potential has been used to calculate the implicit anharmonicity in the phonons of carbon nanotube bundles having rigid tubes,…

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…

We present the detailed treatment of dissipative quantum transport in carbon nanotube field-effect transistors (CNTFETs) using the non-equilibrium Green's function formalism. The effect of phonon scattering on the device characteristics of…

The ab initio model for heat propagation is the phonon transport equation, a Boltzmann-like kinetic equation. When two materials are put side by side, the heat that propagates from one material to the other experiences thermal boundary…

The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…

Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…

The effect of inclusion of the planar phonon anisotropy on thermo-electrical behavior of graphene is analyzed. Charge transport is simulated by means of Direct Simulation Monte Carlo technique coupled with numerical solution of the phonon…

Using the atomistic nonequilibrium Green's function, we find that thermal conductance of carbon nanotubes with presence of topological lattice imperfects is remarkably reduced, due to the strong Rayleigh scattering of high-frequency…

Inspired by the successful synthesis of several allotropes, boron sheets have been one of the hottest spot areas of focus in various fields. Here, we study phonon transport in three types of boron nanoribbons with zigzag and armchair edges…

The propagation of a heat pulse in a single crystal and across grain boundaries (GBs) is simulated using a concurrent atomistic-continuum method furnished with a coherent phonon pulse model. With a heat pulse constructed based on a…

A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…