Related papers: Efficient calculation of carrier scattering rates …
We study the transport properties of a NSN structure with an insulating barrier at each NS interface. Coherent quasiparticle scattering is assumed and self-consistency is implemented exactly to guarantee local charge conservation. The…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
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…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
We have investigated the effect on phonon energy transport in mesoscopic systems and the reduction in the thermal conductance in the quantum limit due to phonon scattering by surface roughness using full 3-dimensional elasticity theory for…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Anisotropic nanomaterials possess interesting thermal transport properties because they allow orientation of heat fluxes along preferential directions due to a high ratio (up to three orders of magnitude) between their in-plane and…
Wave packets provide a well established and versatile tool for studying time-dependent effects in molecular physics. Here, we demonstrate the application of wave packets to mesoscopic nanodevices at low temperatures. The electronic…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…
In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal…
Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but…
Several studies have so far investigated transport properties of strongly correlated systems. Interesting features of these materials are the lack of resistivity saturation well beyond the Mott-Ioffe-Regel limit and the scaling of the…
Mobility of band carriers scattered on donors, partially ionized, partially neutral, is considered in general and calculated for crystals belonging to AIII-BV group. As neutral impurity we have constructed the hydrogen-like model. It is…
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108…
The physical principles motivating the Z-scanning laser photoreflectance technique are discussed. The technique is shown to provide a powerful non-contact means to unambiguously characterize electronic transport properties in…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
In this paper we address the topic of inelastic electron scattering in mesoscopic quantum transport. For systems where only elastic scattering is present, Landauer theory provides an adequate description of transport that relates the…
The transport properties of carriers in semiconducting graphene nanoribbons are studied by comparing the effects of phonon, impurity, and line-edge roughness scattering. It is found that scattering from impurities located at the surface of…