相关论文: Efficient linear scaling method for computing the …
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
The wave property of phonons is employed to explore the thermal transport across a finite periodic array of nano-scatterers such as circular and triangular holes. As thermal phonons are generated in all directions, we study their…
Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak…
The enhancement of thermoelectric figure of merit ZT requires to either increase the power factor or reduce the phonon conductance, or even both. In graphene, the high phonon thermal conductivity is the main factor limiting the…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
We investigate the transport of electrons in disordered and pristine graphene devices. Fano shot noise, a standard metric to assess the mechanism for electronic transport in mesoscopic devices, has been shown to produce almost the same…
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…
We study the DC conductivity of a weakly disordered 2D electron gas with two bands and spectral nodes, employing the field theoretical version of the Kubo--Greenwood conductivity formula. Disorder scattering is treated within the standard…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e. with energy…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
Using non-equilibrium molecular dynamics method(NEMD), we have found that the thermal conductivity of multilayer graphene nanoribbons monotonously decreases with the increase of the number of layers, such behavior can be attributed to the…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
Using the recursive Green's function method, we study the problem of electron transport in a disordered single-layer graphene sheet. The conductivity is of order $e^2/h$ and its dependence on the carrier density has a scaling form that is…
Recently we have introduced the microscopic response method (MRM) to compute the conductivity and Hall mobility for complex system with topological and thermal disorder, which is more convenient than the Kubo formula. We prove that for a…
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…