相关论文: Thermal Transport Across Metal Silicide-Silicon In…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…
Silicides are used extensively in nano- and microdevices due to their low electrical resistivity, low contact resistance to silicon, and their process compatibility. In this work, the thermal interface conductance of TiSi$_2$, CoSi$_2$,…
While the atomistic Green's function (AGF) method has the potential to compute spectrally resolved phonon transport across interfaces, most prior formulations of the AGF method provide only the total phonon transmission function that…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…
Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…
A unified understanding of interfacial thermal transport is missing due to the complicated nature of interfaces which involves complex factors such as interfacial bonding, interfacial mixing, surface chemistry, crystal orientation,…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
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…