Related papers: Thermoelectric properties of topological insulator…
The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement of the topological phases. Recent studies of hopping models…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
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…
Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due…
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…
Several small-bandgap semiconductors are now known to have protected metallic surface states as a consequence of the topology of the bulk electron wavefunctions. The known "topological insulators" with this behavior include the important…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
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,…
The effective transport coefficients and figure of merit ZT for anisotropic systems are derived from a macroscopic formalism. The full tensorial structure of the transport coefficients and the effect of the sample boundaries are included.…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
Designing thermoelectric materials with high figure of merit $ZT=S^2 G T/\kappa$ requires fulfilling three often irreconcilable conditions, i.e., the high electrical conductance $G$, small thermal conductance $\kappa$ and high Seebeck…