相关论文: Dithiocarbamate Anchoring in Molecular Wire Juncti…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
This paper explores the potential for spin-triplet superconductivity in molecular beam epitaxy grown PbTe/SnTe semiconductor heterostructures. We present convincing evidence for spin-triplet pairing by soft point-contact spectroscopy…
Metal-free porphyrins can switch between hydrogen-bonded tautomers, potentially enabling reversible control in molecular electronics. However, electric field gating of porphyrin tautomerism, which is critical for device integration, has not…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
In this work, we have investigated the precursor effects to superconductivity in BaPb$_{0.75}$Bi$_{0.25}$O$_3$ using temperature dependent resistivity, x-ray diffraction technique and photoemission spectroscopy. The present compound…
We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…
One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
Understanding the transport characteristics at the atomic limit is the prerequisite for futuristic nano-electronic applications. Among various experimental procedures, mechanically controllable break junction (MCBJ) is one of the well…
We present the results of precise correlated-electron calculations on the monomer lattices of the organic charge-transfer solids $\kappa$-(BEDT-TTF)$_2$X for 32 and 64 molecular sites. Our calculations are for band parameters corresponding…
We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting $\pi$-electrons is used to include screening…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…
When a single molecule is connected to external electrodes by linker groups, the connectivity of the linkers to the molecular core can be controlled to atomic precision by appropriate chemical synthesis. Recently, the connectivity…
The electronic structure of an isostructural series of molecular conductors, {\beta}'-X[Pd(dmit)_2]_2 is systematically studied by a first-principles method based on the density-functional theory. The calculated band structures are fitted…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
The electric conductivity of Dirac electrons in the organic conductor $\alpha$-STF$_2$I$_3$ (STF = bis(ethylenedithio)diselenadithiafulvalene), which has an isostructure of ET(=bis(ethylenedithio)tetrathiafulvalene), has been theoretically…
While Single Molecule Transistors have been employed in laboratory research for a number of years, there remain many details related to charge transport that have yet to be delineated. We have used the technique of electromigration to…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…