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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 study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition…
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…
We measure 13C and 45Sc NMR lineshapes and spin-lattice relaxation times (T1) to probe the orientational dynamics of the endohedral metallofullerene Sc3N@C80. The measurements show an activated behavior for molecular reorientations over the…
Motivated by recent experiments, we present here an ab initio study of the impact of the phonon transport on the thermal conductance and thermoelectric figure of merit of C$_{60}$-based single-molecule junctions. To be precise, we combine…
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…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
Molecular junctions comprise small molecules on the order of one or a few nanometers in length, chemically attached to two electrodes of metal or semiconductors. They have recently been identified as promising candidates for…
C60 fullerene has been studied extensively, as it is considered to be a good candidate for building single-molecule junctions. Here, we theoretically demonstrate that the conductance of single-molecule junctions based on a newly discovered…
We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
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…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
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…
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…
We report a method using scanning tunnelling microscope single molecular break junction to simultaneously measure and correlate the single-molecule thermopower and electrical conductance. In contrast to previously reported approaches, it…
The resonant tunneling model is the simplest model for describing electronic transport through nanoscale objects like individual molecules. A complete understanding includes not only charge transport but also thermal transport and their…
We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the…