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This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…
Cross-plane heat transport in thin films with thickness comparable to the phonon mean free paths is of both fundamental and practical interest. However, physical insight is difficult to obtain for the cross-plane geometry due to the…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation…
Using the semiclassical quantum Boltzmann equation (QBE), we numerically calculate the DC transport properties of bilayer graphene near charge neutrality. We find, in contrast to prior discussions, that phonon scattering is crucial even at…
We solve a Schrodinger equation for inelastic quantum transport that retains full quantum coherence, in contrast to previous rate or Boltzmann equation approaches. The model Hamiltonian is the zero temperature 1d Holstein model for an…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
Starting from the recently proposed energy-based deviational formulation for solving the Boltzmann equation [J.-P. Peraud and N. G. Hadjiconstantinou, Phys. Rev. B 84, 2011], which provides significant computational speedup compared to…
The theory of heat transfer by electromagnetic radiation is based on the radiative transfer equation (RTE) for the radiation intensity, or equivalently on the Boltzmann transport equation (BTE) for the photon distribution. We focus in this…
The direct simulation of the dynamics of second sound in graphitic materials remains a challenging task due to lack of methodology for solving the phonon Boltzmann equation in such a stiff hydrodynamic regime. In this work, we aim to tackle…
In this paper we present a multilevel projection-based iterative scheme for solving thermal radiative transfer problems that performs iteration cycles on the high-order Boltzmann transport equation (BTE) and low-order moment equations.…
It is proposed a dimensional Lattice Boltzmann Method (LBM) of wide application for simulating fluid flow and heat transfer problems. The proposed LBM consists in the numerical solution of the discrete lattice Boltzmann equation (LBE) using…
We design an asymptotic-preserving scheme for the semiconductor Boltzmann equation which leads to an energy-transport system for electron mass and internal energy as mean free path goes to zero. To overcome the stiffness induced by the…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
Understanding ballistic phonon transport effects in transient thermoreflectance experiments and explaining the observed deviations from classical theory remains a challenge. Diffusion equations are simple and computationally efficient but…
Transient grating spectroscopy has emerged as a useful technique to study thermal phonon transport because of its ability to perform thermal measurements over length scales comparable to phonon mean free paths (MFPs). While several prior…
A simplified transient energy-transport system for semiconductors subject to mixed Dirichlet-Neumann boundary conditions is analyzed. The model is formally derived from the non-isothermal hydrodynamic equations in a particular vanishing…
We study Freeze Out process in high energy heavy ion reaction. The description of the process is based on the Boltzmann Transport Equation (BTE). We point out the basic limitations of the BTE approach and introduce Modified BTE. The Freeze…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…