Related papers: First-principles calculation of the thermoelectric…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…
We predict high thermoelectric efficiency in the layered perovskite La$_2$Ti$_2$O$_7$, based on calculations (mostly ab-initio) of the electronic structure, transport coefficients, and thermal conductivity in a wide temperature range. The…
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…
Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation…
Using Green's function equation of motion within Lacroix decoupling scheme, we examine the thermoelectric transport features of a strongly interacting quantum dot coupled between metallic leads. We demonstrate that a qualitative description…
We have investigated charge transport in ZnTPPdT-Pyr molecular junctions using the lithographic MCBJ technique at room temperature and cryogenic temperature (6K). We combined low-bias statistical measurements with spectroscopy of the…
The use of an asymmetric broadening in the transport distribution, a characteristic of resonant structures, is proposed as a route to engineer a decrease in electronic thermal conductivity thereby enhancing the electronic figure of merit in…
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules. The key quantity of interest is the transmission coefficient T(E), which yields…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
Within the Coulomb blockade regime, our study delves into the charge, spin, and thermoelectric transport characteristics in a benzene-based molecular nano-junction using the Pauli master equation and linear response theory. The charge- and…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
In this work we present a detailed study and derivation of the thermopower and thermoelectric coefficient of nano-granular metals at large tunneling conductance between the grains, g_T>> 1. An important criterion for the performance of a…
The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…