Related papers: Effects of bulk and interfacial anharmonicity on t…
In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
Thermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G)…
Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches…
The effect of electron-phonon (e-ph) coupling on thermal transport across metal-nonmetal interfaces is yet to be completely understood. In this paper, we use a series of molecular dynamics (MD) simulations with e-ph coupling effect included…
Varying the thermal boundary conductance at metal-dielectric interfaces is of great importance for highly integrated electronic structures such as electronic, thermoelectric and plasmonic devices where heat dissipation is dominated by…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
We propose a new simple way to evaluate the effect of anharmonicity on a system's thermodynamic functions such as heat capacity. In this approach, the contribution of all potentially complicated anharmonic effects to constant-volume heat…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
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…
Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…
Features of thermal transport in multilayered porous silicon nanostructures are considered. Such nanostructures were fabricated by electrochemical etching of monocrystalline Si substrates by applying periodically changed current density.…
Previous researches only reported very small interfacial thermal resistances at room temperature due to limitations in sample combinations and methods. Taking cognizance of the importance of mismatched phonon structures, we report values up…
Proper consideration of anharmonicity is important for the calculation of the thermal conductivity. However, how the anharmonicity influences the thermal conduction in amorphous materials is still an open question. In this work, we uncover…
We examine anharmonic contributions to the optical phonon modes in bulk $T_d$-MoTe$_2$ through temperature-dependent Raman spectroscopy. At temperatures ranging from 100 K to 200 K, we find that all modes redshift linearly with temperature…
In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Through the integration of the power spectral density, we obtain temperature profiles of both multi-segment harmonic and anharmonic systems, showing the presence of an anomalous negative temperature gradient inside the interfacial segment.…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…