相关论文: Anharmonicity strongly enhancing thermal interface…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
We consider the stationary states of a chain of $n$ anharmonic coupled oscillators, whose deterministic hamiltonian dynamics is perturbed by random independent sign change of the velocities (a random mechanism that conserve energy). The…
This contribution presents a novel Windowed Green Function (WGF) method for the solution of problems of wave propagation, scattering and radiation for structures which include open (dielectric) waveguides, waveguide junctions, as well as…
Harnessing the quantum coherence and tunability of molecular-scale structures, we theoretically explore thermoelectric transport in ring-shaped molecular junctions featuring dimerized hopping integrals. By engineering alternating strong and…
Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In…
We develop a non-equilibrium Green's function formalism to study magnonic spin transport through a strongly anisotropic ferromagnetic insulator contacted by metallic leads. We model the ferromagnetic insulator as a finite-sized…
Defects which appear in heterostructure junctions involving topological insulators are sources of gapless modes governing the low energy properties of the systems, as recently elucidated by Teo and Kane [Physical Review B82, 115120 (2010)].…
Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…
In functional materials like thermoelectric materials and superconductors, the interplay between functionality, electronic structure, and phonon characteristics is one of the key factors to improve functionality and to understand the…
The poor performance of copper interconnects at the nanometer scale calls for new material solutions for continued scaling of integrated circuits. We propose the use of three dimensional time-reversal-invariant topological insulators (TIs),…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
We present an analysis of transport properties of a system consisting of two half-infinite interacting one-dimensional wires connected to a single fermionic site, the energy of which is subject to a periodic time modulation. Using the…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
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 transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
Interface phonon modes that are generated by several atomic layers at the heterointerface play a major role in the interface thermal conductance for nanoscale high-power devices such as nitride-based high-electron-mobility transistors and…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
In this review paper we aim at illustrating recent achievements in anomalous heat diffusion, while highlighting open problems and research perspectives. We briefly recall the main features of the phenomenon for low-dimensional classical…
We combine Z-contrast scanning transmission electron microscopy with density-functional-theory calculations to determine the atomic structure of the Fe/AlGaAs interface in spin-polarized light-emitting diodes. A 44% increase in…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…