Related papers: First-principles calculation of the thermoelectric…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
It was recently suggested that molecular junctions would be excellent elements for efficient and high-power thermoelectric energy conversion devices. However, experimental measurements of thermoelectric conversion in molecular junctions…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
The search for new thermoelectric materials aims at improving their power and efficiency, as expressed by thermopower $S$ and figure of merit $ZT$. By considering a very general transport spectral function $W(E)$, expressions for $S$ and…
We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
A composite material is considered which consists of conducting nanoparticles separated by tunneling dielectric barriers. The influence of the phonon thermal conductivity of dielectric matrix on the thermoelectric figure of merit of this…
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures…
In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
We present calculations of the electronic and thermal transport properties of graphene antidot lattices with a finite length along the transport direction. The calculations are based on a single orbital tight-binding model and the Brenner…