Related papers: First-principles calculation of the thermoelectric…
Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The…
We employ the functional renormalization group to study the effects of phonon-assisted tunneling on the nonequilibrium steady-state transport through a single level molecular quantum dot coupled to electronic leads. Within the framework of…
The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
We propose a junction of metal and rare-earth compound semiconductor as the basis for a possible efficient low-temperature thermoelectric device. If an overlayer of rare earth atoms differing from the bulk is placed at the interface, very…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the…
While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively low Seebeck coefficient and high thermal conductivity. Here…
Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on…
Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
Analytical formulas for thermoelectric figure of merit and power factor are derived based on the one-band model. We find that there is a direct relationship between the optimum figures of merit and the optimum power factors of…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…
Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3,the thermoelectric figure of merit, ZT, of the quintuple layer is calculated and found to increase by a factor of 10 (ZT = 7.2) compared to that of the…
We propose here a feasible and effective design of new thermoelectric systems based on physical gaps in nanoscale junctions. We show that, depending on the type of features, i.e. the character of surface/edge states, on both sides of the…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
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…