Related papers: High thermoelectric performance of distorted Bismu…
First principle calculations are performed to investigate the effect of polar order strength on the thermoelectric (TE) properties of GeTe alloy in its rhombohedral structure. The variation in the polarization state using various…
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…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
In elemental Bismuth, 10$^5$ atoms share a single itinerant electron. Therefore, a moderate magnetic field can confine electrons to the lowest Landau level. We report on the first study of metallic thermoelectricity in this regime. The main…
The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…
Bulk bismuth presents outstanding optical properties, such as a giant infrared refractive index (n near 10) and a negative ultraviolet visible permittivity induced by giant interband electronic transitions. Although such properties are very…
The increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a ZrS2 monolayer by the biaxial tensile…
A first-principles informed approach to the calculation of Lorenz numbers for complex thermoelectric materials is presented and discussed. Example calculations illustrate the importance of using accurate band structures and energy-dependent…
Materials with high thermal conductivities (k) is valuable to solve the challenge of waste heat dissipation in highly integrated and miniaturized modern devices. Herein, we report the first synthesis of atomically thin isotopically pure…
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…
In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count…
The room temperature thermal diffusivity of high T$_c$ materials is dominated by phonons. This allows the scattering of phonons by electrons to be discerned. We argue that the measured strength of this scattering suggests a converse…
Low-dimensional electronic and glassy phononic transport are two important ingredients of highly-efficient thermoelectric material, from which two branches of the thermoelectric research emerge. One focuses on controlling electronic…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
Two-dimensional (2D) materials have garnered considerable attention as an emerging thermoelectric (TE) material owing to their unique density of state (DOS) near the Fermi level. We investigate the TE performance of Janus $\beta$-PdXY…
Confined electrons in low dimensions host desirable material functions for downscaled electronics as well as advanced energy technologies. Thermoelectricity is a most fascinating example, since the dimensionality modifies the electron…