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Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…
Excitons in organic materials are emerging as an attractive platform for tunable quantum technologies. Structures with near-degenerate doublet and triplet excitations in linked trityl radical, acene and carbazole units can host quartet…
Organic semiconductors offer an unprecedented flexibility to control the electronic state of interfacial electronic systems. Here we present a first step in realizing organic charge transfer interfaces that combine both a large electrical…
In this paper, we report on electrical transport in F4TCNQ doped organic semiconductor (host) materials. By monitoring the conductance of the sample in-situ during and after deposition, we show that sequential deposition of F4TCNQ and host…
The absence of a band-gap in graphene limits the gate modulation of its electron conductivity, both in regular graphene as well as in PN junctions, where electrostatic barriers prove transparent to Klein tunneling. We demonstrate a novel…
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
Two-dimensional transition metal dichalcogenide (2D-TMD) monolayers, which reveal remarkable semiconductor properties, are the subject of active experimental research.Recently it has been shown experimentally that quantum yield in MoS2 and…
Despite the great promise of carbon nanotube field effect transistors (CNT FETs) for applications in chemical and biochemical detection, a quantitative understanding of sensor responses is lacking. To explore the role of electrostatics in…
Molecular-scale components are expected to be central to nanoscale electronic devices. While molecular-scale switching has been reported in atomic quantum point contacts, single-molecule junctions provide the additional flexibility of…
We describe the synthesis and single molecule electrical transport properties of a molecular wire containing a ${\pi}$-extended tetrathiafulvalene (exTTF) group and its charge-transfer complex with F4TCNQ. We form single molecule junctions…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational…
Controlling the energy spectrum of quantum-coherent superconducting circuits, i.e. the energies of excited states, the circuit anharmonicity and the states' charge dispersion, is essential for designing performant qubits. This control is…
Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on spin…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
Charge transport in organic semiconductors is limited by dynamical disorder. Design rules for new high-mobility materials have therefore focused on limiting its two foundations: structural fluctuations and the transfer integral gradient.…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…
Molecular transistors have the potential for switching with lower gate voltages than conventional field-effect transistors. We have calculated the performance of a single-molecule device in which there is interference between electron…