Related papers: First-principles calculation of the thermoelectric…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
We consider the thermoelectric response of chaotic or disordered quantum dots in the limit of phase-coherent transport, statistically described by random matrix theory. We calculate the full distribution of the thermoelectric coefficients…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We calculate the thermoelectric figure of merit, zT=S^2GT/(\kappa_l+\kappa_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-functional theory, interatomic potentials, and…
Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
Thermoelectric effects in a double quantum dot system coupled to external magnetic/nonmagnetic leads are investigated theoretically. The basic thermoelectric transport characteristics, like thermopower, electronic contribution to heat…
The thermoelectric transport coefficients of electrons in two recently emerged transition metal dichalcogenides(TMD), MoS2 and WSe2, are calculated by solving Boltzmann Transport equation and coupled electrical and thermal current equations…
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…
Theoretical analysis of the effect of thermoelectric phenomena on the relation of effective electrical and thermal conductivity in the macroscopically inhomogeneous media is carried out. Plane-layered structures, two-dimensional self-dual…
The thermoelectric transport through a benzene molecule with three metallic terminals is discussed. Using general local and non-local transport coeffcients, we investigated different conductance and thermopower coefficients within the…
In the past decade, it has been demonstrated that monolayers of metal dichalcogenides are well-suited for thermoelectric applications. ZrX2N4 (X = Si, Ge) is a reasonable choice for thermoelectric applications when considering a favorable…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
We study the electronic transport in a molecular junction in which each site is coupled to a local phonon bath using the non-equilibrium Green's function method. We observe the length period of the oscillatory conductance in odd-numbered…
We investigate the thermoelectric response of single-molecule junctions composed of acyclic cross-conjugated molecules, including dendralene analogues and related iso-poly(diacetylene) (iso-PDA) motifs, in which node-possessing repeat units…
We describe the synthesis and single molecule electrical transport properties of a molecular wire containing a ${\pi}$-extended tetrathiafulvalene (exTTF) group and its charge-transfer complex with F4TCNQ. We form single molecule junctions…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We study thermoelectric properties of granular semiconductors with weak tunneling conductance between the grains, g_t < 1. We calculate the thermopower and figure of merit taking into account the shift of the chemical potential and the…