Related papers: Gating of single molecule junction conductance by …
In highest quality organic single-crystal field-effect transistors, electron transport occurs in the band-like regime, with the carrier mobility increasing upon lowering temperature. Neither the microscopic nature of this regime, nor why it…
BEDT-TTF-based organic conductors host a number of ground states, tuned by electron repulsion from Mott and charge ordered insulators to superconductors. Knowing charge distribution on the molecular sites in the insulating state of these…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…
The superconducting transition temperature, $T_{\rm{c}}$, of FeSe can be significantly enhanced several-fold by applying pressure, electron doping, intercalating spacing layer, and reducing dimensionality. Various ordered electronic phases,…
The transmission of the electron across the single normal metal-graphene (NG) and normal-metal-graphene-normal-metal (NGN) junctions has been investigated. For the single NG junction, the profile of the maximum transmission which has been…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The quasi-one-dimensional organic conductors (TMTTF)$_2X$ with non-centrosymmetric anions commonly undergo charge- and anion-order transitions upon cooling. While for compounds with tetrahedral anions ($X$ = BF$_4^-$, ReO$_4^-$, and…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
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…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
We demonstrate that electronic transport through single molecules or molecular ensembles, commonly based on gold (Au) electrodes, can be extended to superconducting electrodes by combining gold with molybdenum-rhenium (MoRe). This…
We have performed in-plane transport measurements on the two-dimensional organic salt $\kappa$-(BEDT-TTF)$_{2}$Cu[N(CN)$_{2}$]Cl. A variable (gas) pressure technique allows for a detailed study of the changes in conductivity through the…
Self-assembling organic polymers and copper-oxide compounds are two classes of "strange" superconductors, whose challenging behavior does not comply with the traditional picture of Bardeen, Cooper, and Schrieffer (BCS) superconductivity in…
Organic semiconductors based on small conjugated molecules generally behave as insulators when undoped, but the hetero-interfaces of two such materials can show electrical conductivity as large as in a metal. Although charge transfer is…
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…
In the search for novel organic charge transfer salts with variable charge transfer degree we study the effects of two modifications to the recently synthesized donor-acceptor Tetramethoxypyrene (TMP)-Tetracyanoquinodimethane (TCNQ). One is…
In a semiclassical view superconductivity is attributed exclusively to the advance of atoms' outer s electrons through the nuclei of neighbor atoms in a solid. The necessary progression of holes in the opposite direction has the electric…