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We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
Numerical simulation of switching process of high-voltage silicon photodiodes, phototransistors and photothyristors those triggered-on homogeneously over the area by picosecond laser pulses, has been performed for the first time. The…
Spin-dependent processes play a crucial role in organic electronic devices. Spin coherence can give rise to spin mixing due to a number of processes such as hyperfine coupling, and leads to a range of magnetic field effects. However, it is…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give…
Electronic conduction in conjugated polymers is of emerging technological interest for high-performance optoelectronic and thermoelectric devices. A completely new aspect and understanding of the conduction mechanism on conducting polymers…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due…
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…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
We study spectral and transport properties of one-dimensional tight-binding $\mathcal{PT}$-symmetric chains with alternating couplings. Based on the transfer matrix method, we have analytically developed the expressions for the transmission…
Photoswitchable organic molecules can undergo reversible structural changes with an external light stimulus. These optically controlled molecules have been used in the development of smart polymers, optical writing of grating films, and…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Switchability of materials properties by applying controlled stimuli such as voltage pulses is an emerging field of study with applicability in adaptive and programmable devices like neuromorphic transistors or non-emissive smart displays.…
The electronic conduction of a novel, three-terminal molecular architecture, analogous to a heterojunction bipolar transistor is studied. In this architecture, two diode arms consisting of donor-acceptor molecular wires fuse through a ring,…
An ultra-strong photovoltaic effect has recently been reported for electrons trapped on a liquid Helium surface under a microwave excitation tuned at intersubband resonance [D. Konstantinov et. al. : J. Phys. Soc. Jpn. 81, 093601 (2012) ].…
Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties…
Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV-irradiation in a transparent…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…