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Molecular wires with high electrical conductance are desirable components for future molecular-scale circuitry. However, their conductance typically decays exponentially with increasing length. Here, we report a novel discovery that the…
High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…
We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we…
The realization of self-assembled molecular-electronic films, whose room-temperature transport properties are controlled by quantum interference (QI), is an essential step in the scale-up QI effects from single molecules to parallel arrays…
We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
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…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
Designing molecular nanowires with high electrical conductance that facilitate efficient charge transport over long distances is highly desirable for future molecular-scale circuitry. However, most molecular wires act as tunnel barriers,…
Understanding ion-transport under molecular confinement is essential for developing next-generation energy technologies, where ionic motion often occurs within nanoscale or angstrom-scale channels. In this study, we use the model system of…
The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…
Molecule-electrode contact atomic structures are a critical factor that characterizes molecular devices, but their precise understanding and control still remain elusive. Based on combined first-principles calculations and single-molecule…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport,…
We present analytic and numerical studies based on Landauer theory of conductance antiresonances of molecular wires. Our analytic treatment is a solution of the Lippmann-Schwinger equation for the wire that includes the effects of the…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
Inducing superconducting correlations in quantum anomalous Hall (QAH) states offers a promising route to realize topological superconductivity with chiral Majorana edge modes. However, the definitive identification of these modes is…