Related papers: Thermoelectric power factor under strain-induced b…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
We use femtosecond optical spectroscopy to systematically measure the primary energy relaxation rate k1 of photoexcited carriers in cuprate and pnictide superconductors. We find that k1 increases monotonically with increased negative strain…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
The study of energy harvesting in chain-like structures is important due to its relevance to a variety of interesting physical systems. Harvesting is understood as the combination of exciton transport through intra-band exciton relaxation…
The thermoelectric power S is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation…
Thermal variation of structural property, linear thermal expansion coefficient, resistivity, thermopower and power factor of polycrystalline Bi1-xSbx (x=0.10, 0.14) samples are reported. Temperature-dependent powder diffraction experiments…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
Realization of tunable superconductivity with concomitant nontrivial band topology is conceptually intriguing and highly desirable for superconducting devices and topological quantum computation. Based on first-principles calculations, here…
Chain-like structured superconductive materials (such as A_2Cr_3As_3, with A = K, Rb, Cs) exhibit the multiband electronic structure of single-particle states, where coexisting quasi-one-dimensional (Q1D) and conventional higher-dimensional…
Half-Heusler phases have gained recently much interest as thermoelectric materials. Screening of possible systems was performed by ab-initio simulation using VASP-software. The energy-versus-Volume (E(V)) curves were calculated and…
Graphene---hexagonal-boron-nitride---InSb near-field structures are designed and optimized to enhance the output power and energy efficiency of the thermophotovoltaic systems working in the temperature range of common industrial waste heat,…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…
Stacking and twisting atom-thin sheets create superlattice structures with unique emergent properties, while tailored light fields can manipulate coherent electron transport on ultrafast timescales. The unification of these two approaches…
The thermodynamic dislocation theory developed for non-uniform plastic deformations is used here to simulate the stress-strain curves for crystals subjected to anti-plane shear-controlled load reversal. We show that the presence of the…