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We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
Understanding the ideal limit of interfacial thermal conductance (ITC) across semiconductor heterointerfaces is crucial for optimizing heat dissipation in practical applications. By employing a highly accurate and efficient machine-learned…
Some aspects of how sound waves travel through disordered solids are still unclear. Recent work has characterized a feature of disordered solids which seems to influence vibrational excitations at the mesoscales, local elastic…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
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…
In nonmetallic crystals, heat is transported by phonons of different frequencies, each contributing differently to the overall heat flux spectrum. In this study, we demonstrate a significant redistribution of heat flux among phonon…
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and lattice motion, and recent theoretical work has suggested that thermally driven lattice fluctuations can act as an effective source of…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
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…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
The role of collective phonon excitations on the properties of cold atoms in optical lattices is investigated. These phonon excitations are collective excitations, whose appearance is caused by intersite atomic interactions correlating the…
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…
We review experimental and theoretical results on thermal transport in semiconductor nanostructures (multilayer thin films, core/shell and segmented nanowires), single- and few-layer graphene, hexagonal boron nitride, molybdenum disulfide…
Amorphous solids manifest puzzling effects of mysterious degrees of freedom that give rise to a heat capacity and phonon scattering in great excess over what would be expected for a solid that has a unique vibrational ground state. Of…
Water ice is a unique material presenting intriguing physical properties, like negative thermal expansion and anomalous volume isotope effect (VIE). They arise from the interplay between weak hydrogen bonds and nuclear quantum fluctuations,…
When two solids are separated by a vacuum gap of thickness smaller than the wavelength of acoustic phonons, the latter can tunnel across the gap thanks to van der Waals forces or electrostatic interactions. Here we show that these…
Calculations of friction and heat transfer at the water-multilayer graphene interface using the theories of phononic and radiative friction and heat transfer are presented. The phononic contributions to friction and heat transfer are many…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…