相关论文: How chemical functionalization affects the lattice…
We report a hierarchical first-principles investigation on the entangled effects of lattice dimensionality and bond characteristics in the lattice dynamics of silicene and germanene. It is found that bond bending (stretching) negatively…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction…
Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1…
The thermal conductivity of nanostructures needs to be as small as possible so that it will have a greater efficiency for solid-state electricity generation/refrigeration by thermoelectrics. We studied how the period length and the mass…
The thermal properties of solids under nanoscale confinement are currently not understood at the atomic level. Recent numerical studies have highlighted the presence of a minimum in the thermal conductivity as a function of thickness for…
Controlling thermal transport at the nanoscale is vital for many applications. Previously, it has been shown that this control can be achieved with periodically nanostructured two-dimensional phononic crystals, for the case of suspended…
Understanding thermal transport in silicon nanostructures is crucial for effective thermal management in semiconductor devices. In such nanostructures, boundary scattering can significantly reduce thermal conductivity. Diffusive boundary…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of…
Nanostructured semiconducting alloys obtain ultra-low thermal conductivity as a result of the scattering of phonons with a wide range of mean-free-paths (MFPs). In these materials, long-MFP phonons are scattered at the nanoscale boundaries…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…
This paper is concerned with the interfacial thermal resistance for polymer composites reinforced by various covalently functionalised graphene. By using molecular dynamics simulations, the obtained results show that the covalent…