相关论文: Large thermoelectric efficiency of doped polythiop…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…
We demonstrate that thermoelectric signal as well as dc Josephson current may be severely enhanced in multi-terminal superconducting hybrid nanostructures exposed to a temperature gradient. At temperatures $T$ strongly exceeding the…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
The multi-terminal generalization of the steady-state density functional theory for the description of electronic and thermal transport (iq-DFT) is presented. The linear response regime of the framework is developed leading to exact…
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…
On the basis of density functional theory (DFT) calculations thermoelectric properties are derived for Sb-doped skutterudites MPt$_4$Ge$_{12-x}$Sb$_x$ with M=Ba,La,Th. It is predicted that the originally very small absolute values of…
The Optimized Perturbation Theory (OPT) method, at finite temperature and finite chemical potential, is applied to the field theory model for polyacetylene. The critical dopant concentration in trans-polyacetylene is evaluated and compared…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of 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…
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…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. 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…
We study a system composed of two quantum dots connected in series between two leads at different temperatures, in the limit of large intratomic repulsion. Using the non-crossing approximation, we calculate the spectral densities at both…
We demonstrate that kinetic coefficients related to thermoelectric properties of the two dimensional electron gas in the diffusive regime are strongly influenced by electron-electron interaction. As an example we consider the thermoelectric…
The energy efficiency and power of a three-terminal thermoelectric nanodevice are studied by considering elastic tunneling through a single quantum dot. Facilitated by the three-terminal geometry, the nanodevice is able to generate…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…