Related papers: Relating electronic structure to thermoelectric de…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
The unusual electronic states found in topological materials can enable a new generation of devices and technologies, yet a long-standing challenge has been finding materials without deleterious parallel bulk conduction. This can arise…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…
We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…
In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
We discuss a class of mechanical models of thermometers and their minimal requirements to determine the temperature for systems out of the common scope of thermometry. In particular we consider: 1) anharmonic chains with long time of…
The material properties selection for designing acoustic filters with optimal performance over a range of frequencies requires considerable effort to fabricate and test laboratory samples. To simplify this procedure, one may test a single…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Low-dimensional semiconductors have been widely exploited in thermoelectric energy conversion for high efficiencies due to their suppressed lattice thermal conduction, sharply defined electronic density of states, and tunable…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
Measuring thermal properties of materials is not only of fundamental importance in understanding the transport processes of energy carriers (electrons and phonons) but also of practical interest in developing novel materials with desired…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…