Related papers: Optimizing thermoelectric performances of low-temp…
Thermoelectric materials can recover electrical energy from waste heat and vice versa, which are of great significance in green energy harvesting and solid state refrigerator. The thermoelectric figure of merit (zT) quantifies the energy…
Energy filtering has been suggested by many authors as a means to improve thermoelectric properties. The idea is to filter away low-energy charge carriers in order to increase Seebeck coefficient without compromising electronic…
Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range $300-800$ K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting…
In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling. The room-temperature phase of GeTe has a layered structure, with cross-plane and in-plane…
The family of Van der Waals dichalcogenides (VdWDs) includes a large number of compositions and phases, exhibiting varied properties and functionalities. They have opened up a novel electronics of two-dimensional materials, characterized by…
Thermoelectric (TE) materials achieve localised conversion between thermal and electric energies, and the conversion efficiency is determined by a figure of merit zT. Up to date, two-dimensional electron gas (2DEG) related TE materials hold…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
Although there are enormous numbers of high-temperature thermoelectric materials present, designing a near-room-temperature especially n-type thermoelectric material with high zT is extremely challenging. Generally, pristine Ag2Se exhibits…
The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient…
An ultralow lattice thermal conductivity of 0.14 W$\cdot$ m$^{-1} \cdot$ K$^{-1}$ along the $\vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K by first-principles calculations involving the density functional theory and the…
The electric transport properties of superconducting FeSe0.3Te0.7/Au c-axis (S/N) junctions, fabricated by using Pulsed Laser Deposition technique, have been investigated in the temperature range of 2 K to the superconducting transition…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
The large size single crystals of (SnSe)$_{1.16}$(NbSe$_2$) misfit layered compound were grown and superconductivity with $T_c$ of 3.4 K was first discovered in this system. Powder X-ray diffraction (XRD) and high resolution transmission…
In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
The electronic structure and thermoelectric properties of are studied by the first principles and the semiclassical BoltzTrap theory.
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…