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We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
We present an analysis of the thermoelectric properties of of $n$-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
We present a review of the phonon thermal conductivity of segmented nanowires focusing on theoretical results for Si and Si/Ge structures with the constant and periodically modulated cross-sections. We describe the use of the face-centered…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1…
The thermal conductivity of monolayer graphene is an outstanding challenge with no consensus reached on its exact value and length convergence so far. We consider four-phonon scattering, phonon renormalization, and an exact solution to…
Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
Periodic hole array phononic crystals (PnC) can strongly modify the phonon dispersion relations, and have been shown to influence thermal conductance coherently, especially at low temperatures where scattering is suppressed. One very…
The Anderson localization of thermal phonons has been shown only in few nano-structures with strong random disorder by the exponential decay of transmission to zero and a thermal conductivity maximum when increasing system length. In this…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
We present analytical model and molecular dynamics simulations of phonon heat transport in nanowires and nanoribbons with anharmonic lattices and dynamically rough surfaces and edges. In agreement with recent experiments on heat transport…
The thermal conductivity of suspended few-layer hexagonal boron nitride (h-BN) was measured using a micro-bridge device with built-in resistance thermometers. Based on the measured thermal resistance values of 11-12 atomic layer h-BN…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
In a typical semiconductor material, the majority of heat is carried by long wavelength, long mean-free-path phonons. Nanostructuring strategies to reduce thermal conductivity, a promising direction in the field of thermoelectrics, place…
The techniques used previously to calculate the three-fold thermal conductivity reduction due to phonon dispersion in GaAs/AlAs superlattices (SLs) are applied to HgTe/CdTe SLs. The reduction factor is approximately the same, indicating…