Related papers: Control of thermoelectric properties of phase-cohe…
We present a study of the thermopower $S$ and the dimensionless figure of merit $ZT$ in molecules sandwiched between gold electrodes. We show that for molecules with side groups, the shape of the transmission coefficient can be dramatically…
The thermoelectric properties of the surface states in three-dimensional topological insulator nanowires are studied. The Seebeck coefficients $S_c$ and the dimensionless thermoelectrical figure of merit $ZT$ are obtained by using the…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
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 exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Although it was demonstrated that discrete molecular levels determine the sign and magnitude of the thermoelectric effect in single-molecule junctions, full electrostatic control of these levels has not been achieved to date. Here, we show…
We consider a single level quantum dot interacting with a phonon mode and weakly coupled to metallic leads which are subjected to a time dependent gate voltage. Electrical conductance, thermopower, and figure of merit are investigated in…
The efficiency of energy conversion in thermoelectric generators (TEGs) is directly proportional to electrical conductivity and Seebeck coefficient while inversely to thermal conductivity. The challenge is to optimize these interdependent…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
The thermoelectric properties of a semiconduct quantum dot chain (SQDC) connected to metallic electrodes are theoretically investigated in the Coulomb blockade regime. An extended Hubbard model is employed to simulate the SQDC system…
Harnessing the quantum coherence and tunability of molecular-scale structures, we theoretically explore thermoelectric transport in ring-shaped molecular junctions featuring dimerized hopping integrals. By engineering alternating strong and…
We show that a molecular junction can give large values of the thermoelectric figure of merit $ZT$, and so could be used as a solid state energy conversion device that operates close to the Carnot efficiency. The mechanism is similar to the…
Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's…
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…
A numerical study of thermoelectric nanocomposites is presented. Thermoelectric properties as a function of average grain size or nanoparticle density are examined by simulating the measurements as they would be done experimentally. In…
We investigate the thermoelectric properties of a quantum dot coupled to ferromagnetic and superconducting electrodes. The combination of spin polarized tunneling at the ferromagnetic-quantum dot interface and the application of an external…
Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
The addition of porosity to thermoelectric materials can significantly increase the figure of merit, ZT, by reducing the thermal conductivity. Unfortunately, porosity is also detrimental to the thermoelectric power factor in the numerator…
Based on the concept of band bending at metal/semiconductor interfaces as an energy filter for electrons, we present a theory for the enhancement of the thermoelectric properties of semiconductor materials with metallic nanoinclusions. We…