Related papers: Mapping Thermoelectric Transport in a Multicompone…
Hybrid (organic-inorganic) materials have emerged as a promising class of thermoelectric materials, achieving power factors exceeding those of either constituent. The mechanism of this enhancement is still under debate, and pinpointing the…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with…
Atomically thin two-dimensional chalcogenides such as MoS2 monolayers are structurally ideal channel materials for the ultimate atomic electronics. However, a heavy thickness dependence of electrical performance is shown in these ultrathin…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting…
While it is known that the amplification of the superconducting critical temperature Tc is possible in a system of multiple electronic components in comparison with a single component system, many different road maps for room temperature…
Photoexcited hot carriers in solids can drive processes, such as photocatalytic reactions on the surface, beyond those available in thermal equilibrium. Hot-electron-mediated reaction pathways are limited by the thermalization of the…
Low-dimensional electronic and glassy phononic transport are two important ingredients of highly-efficient thermoelectric material, from which two branches of the thermoelectric research emerge. One focuses on controlling electronic…
The transport in double-barrier heterostructures of electrons interacting with longitudinal optical phonons in the presence of parallel electric and magnetic fields is analyzed theoretically with the aid of a 3-dimensional quantum transport…
The advent of new-class of high-mobility semiconducting polymers opens up a window to address fundamental issues in electrical transport mechanism such as hopping between localized states versus extended state conduction. Here, we…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
In this paper we shall discuss the effect of disorder induced configuration fluctuations on single particle and two-particle phonon Green functions in substitutional random binary alloys. The randomness of the system will be dealt within…
We study two different metal-insulating transitions possibly occurring in one-dimensional Kondo lattices. First, we show how doping the pure Kondo lattice model in the strong-coupling limit, results in a Pokrovsky-Talapov transition. This…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
In this work, using the scattering matrix method, we have investigated the transmission coefficients and the thermal conductivity in a double-bend waveguide structure. The transmission coefficients show strong resonances due to the…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…