Related papers: Quantum phonon transport of molecular junctions am…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical…
Topological semimetals are currently attracting increasing interest due to their potential applications in topological qubits and low-power electronics, which are closely related to their thermal transport properties. In this work, by…
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…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
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…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
We present experimental measurements of the thermal boundary conductance (TBC) from $77 - 500$ K across isolated heteroepitaxially grown ZnO films on GaN substrates. These data provide an assessment of the assumptions that drive the phonon…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
The phonon modes at finite temperature in graphene and single-walled carbon nanotubes (SWCNT) are investigated by the mode projection technique combined with molecular dynamics simulation. It is found that the quadratic phonon spectrum of…
The universal features of quantized thermal conductance of carbon nanotubes (CNTs) are revealed through theoretical analysis based on the Landauer theory of heat transport. The phonon-derived thermal conductance of semiconducting CNTs…
Phonon heat transport in mesoscopic systems is investigated using methods analogous to the Landauer description of electrical conductance. A "universal heat conductance" expression that depends on the properties of the conducting pathway…
Motivated by recent experiments, we present here an ab initio study of the impact of the phonon transport on the thermal conductance and thermoelectric figure of merit of C$_{60}$-based single-molecule junctions. To be precise, we combine…
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…
Carbon nanotubes (CNTs) are quasi-1D nanostructures that display both high thermal conductivity and intriguing low-dimensional phonon transport phenomena. In comparison to the advances made in the theoretical calculation of the lattice…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…