Related papers: Phonon modal analysis of thermal transport in ThO2…
Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shown numerous interesting physical and chemical properties, making them promising materials for electronic, optoelectronic, and energy applications. Tuning thermal…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
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…
Thermal conductivity is an important property for almost all applications involving heat transfer, ranging from energy and microelectronics to food processing and textiles. The theory and modeling of crystalline materials is in some sense a…
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…
Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
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…
Tailoring thermal properties with nanostructured materials can be of vital importance for many applications. Generally classical phonon size effects are employed to reduce the thermal conductivity, where strong phonon scattering by…
We present computations of the thermal Hall coefficient of phonons scattering off a defect with multiple energy levels. Using a microscopic formulation based on the Kubo formula, we find that the leading contribution perturbative in the…
Understanding ballistic phonon transport effects in transient thermoreflectance experiments and explaining the observed deviations from classical theory remains a challenge. Diffusion equations are simple and computationally efficient but…
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the bandgap. While the influence of topological phase transitions on electronic and optical properties has…