Related papers: SeeBand: A highly efficient, interactive tool for …
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene is a two-dimensional material with a puckered structure, which makes its properties anisotropic. In this work, a…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
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…
Semiconductor superlattices are interesting for two distinct reasons: the possibility to design their structure (band-width(s),doping, etc.) gives access to a large parameter space where different physical phenomena can be explored.…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
In this paper analysis is performed on a computational method for thermal radiative transfer (TRT) problems based on the multilevel quasidiffusion (variable Eddington factor) method with the method of long characteristics (ray tracing) for…
We explore the possibility to perform an in-situ transmission electron microscopy (TEM) thermoelectric characterization of materials. A differential heating element on a custom in-situ TEM microchip allows to generate a temperature gradient…
We study the interacting transport properties of twisted bilayer graphene (TBG) using the topological heavy-fermion (THF) model. In the THF model, TBG comprises localized, correlated $f$-electrons and itinerant, dispersive $c$-electrons. We…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
High Seebeck coefficient by creating large density of state (DOS) around the Fermi level through either electronic structure modification or manipulating nanostructures, is commonly considered as a route to advanced thermoelectrics.…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
We report a transport, thermodynamic, and spectroscopic study of the recently identified topological semiconductor ZrTe$_5$ with a focus on elucidating the connections between its band structure and unusual thermoelectric properties. Using…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…