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We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have…
We perform classical non-equilibrium molecular dynamics simulations to calculate heat flow through a microscopic junction connecting two larger reservoirs. In contrast to earlier works, we also include the reservoirs in the simulated region…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
Thermal transport properties at the metal/MoS2 interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed…
During the fabrication of heterogeneous structures inside chips, impurities and defects are inevitably introduced. However, the mechanism by which defects affect interfacial heat transport remains unclear. In this work, a microscale thermal…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Recent work on layered structures of superconductors (S) or normal metals (N) in contact with ferromagnetic insulators (FI) has shown how the properties of the previous can be strongly affected by the magnetic proximity effect due to the…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
Thermal transport in high-electron-mobility-transistor (HEMT) structures grown on 4H-SiC substrates by metalorganic-vapour-phase epitaxy (MOCVD) is systematically investigated. The thermal conductivity of the GaN channel and AlN buffer…
In this work, the effects of Si/Al ratio and moisture content on thermal transport in sustainable geopolymers has been comprehensively investigated by using the molecular dynamics simulation. The thermal conductivity of geopolymer systems…
Controlling heat flow by phononic nanodevices has received significant attention recently because of its fundamental and practical implications. Elementary phononic devices such as thermal rectifiers, transistors, and logic gates are…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
We explore the physics of thermal impedance matching at the interface between two dissimilar materials by controlling the properties of a single atomic mass or bond. The maximum thermal current is transmitted between the materials when we…
Metallic transition-metal nitrides (TMNs) are promising conductive ceramics for many applications, whose thermal transport is of great importance in device design. It is found metallic TiN and HfN hold anomalous thermal transport behaviors…
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…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…
The interface superconductivity in LaAlO$_{3}$-SrTiO$_{3}$ heterostructures reveals a non-monotonic behavior of the critical temperature as a function of the two-dimensional density of charge carriers. We develop a theoretical description…
Motivated by a stochastic differential equation describing the dynamics of interfaces, we study the bifurcation behavior of a more general class of such equations. These equations are characterized by a 2-dimensional phase space (describing…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
A Full Band Monte Carlo simulator has been developed to consider phonon transmission across interfaces that are perpendicular to the heat flux. This solver of the Boltzmann transport equation which does not require any assumption on the…