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Studies of thermally induced transport in nanostructures provide access to an exciting regime where fluctuations are relevant, enabling the investigation of fundamental thermodynamic concepts and the realization of thermal energy…
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…
Crystalline compounds exhibiting low-frequency rattling phonons constitute an important class of high-performance thermoelectrics owning to their intrinsically very low lattice thermal conductivity ($\kappa_{l}$). Theoretical approach that…
The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
By using non-equilibrium molecular dynamics simulations(NEMD), the modulation on temperature dependence of thermal conductivity of graphene phononic crystals (GPnCs) are investigated. It is found that the temperature dependence of thermal…
Understanding the phonon behavior in semiconductors from a topological physics perspective provides more opportunities to uncover extraordinary physics related to phonon transport and electron-phonon interactions. While various kinds of…
Temperature dependence of vibrational modes in semiconductors depends on lattice thermal expansion and anharmonic phonon-phonon scattering. Evaluating the two contributions from experimental data is not straightforward, especially for…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
We use atomistic simulations to study the resonant acoustic modes and compare different calculations of the acoustic mean-free path in amorphous systems with nanometric crystalline spherical inclusions. We show that the resonant acoustic…
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dynamics simulations uncover a large reduction in the phononic…
Particulate physical gels are sparse, low-density amorphous materials in which clusters of glasses are connected to form a heterogeneous network structure. This structure is characterized by two length scales, $\xi_s$ and $\xi_G$: $\xi_s$…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
The interactions among lattice, charge, and spin degrees of freedom fundamentally shape material properties. In FeSe, symmetry-breaking perturbations serve as highly sensitive probes of these couplings. Previous work has shown that defects…
In the pursuit of advanced ceramic materials with exceptional irradiation-resistance and high-temperature tolerance for nuclear applications, compositionally complex carbides (CCCs) have emerged as a highly promising class of candidate…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…
Porous graphene and graphite are increasingly utilized in electrochemical energy storage and solar-thermal applications due to their unique structural and thermal properties. In this study, we conduct a comprehensive analysis of the lattice…
The element specificity of soft X-ray spectroscopy makes it an ideal tool for analyzing the microscopic origin of ultrafast dynamics induced by localized optical excitation in metal-insulator heterostructures. Using [Fe/MgO]$_n$ as a model…