Related papers: Theoretical and experimental search for ZnSb based…
The anisotropic thermoelectric transport properties of bulk silicon strained in [111]-direction were studied by detailed first-principles calculations focussing on a possible enhancement of the power factor. Electron as well as hole doping…
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an unusual crystal property is of fundamental interest for the…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann…
Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials at high temperatures due to the reduction in the Seebeck coefficient and the introduction of an additional term to the thermal…
Weyl semimetals combine topological and semimetallic effects, making them candidates for interesting and effective thermoelectric transport properties. Here, we present experimental results on polycrystalline NbP, demonstrating the…
Thermoelectric (TE) materials research plays a vital role in heat-to-electrical energy conversion and refrigeration applications. Bismuth-antimony (Bi-Sb) alloy is a promising material for thermoelectric cooling. Herein, a high figure of…
Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport properties of…
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 investigated the electrical conductivity, thermal conductivity and thermopower as a function of Nb content (x) in Ba0.7Eu0.3Ti1-xNbxO3 (x = 0.001- 0.10) in the temperature range T = 400-2 K. The substitution of Nb destabilizes the…
The bilayer Ruddlesden-Popper nickelate $\mathrm{La_3Ni_2O_7}$ has emerged as a promising platform for exploring and understanding high-temperature superconductivities. While most prior doping studies have focused on hole doping via…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric…
Thermoelectric materials operating at cryogenic temperatures are in high demand for efficient cooling and power generation in applications ranging from superconductors to quantum computing. The narrow band-gap semiconductor FeSb2, known for…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…
We report $^{59}$Co, $^{93}$Nb, and $^{121}$Sb nuclear magnetic resonance (NMR) measurements combined with density functional theory (DFT) calculations on a series of half-Heusler semiconductors, including NbCoSn, ZrCoSb, TaFeSb and NbFeSb,…
Based on the concept of band bending at metal/semiconductor interfaces as an energy filter for electrons, we present a theory for the enhancement of the thermoelectric properties of semiconductor materials with metallic nanoinclusions. We…
Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not…