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Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the…
As a methodology for controlling the carrier transport of topological insulators (TI's), a flexible tuning in carrier number on the surface states (SS's) of three dimensional TI's by surface modifications using organic molecules is…
The transport of interacting Brownian particles in a periodic asymmetric (ratchet) substrate is studied numerically. In a zero-temperature regime, the system behaves as a reversible step motor, undergoing multiple sign reversals of the…
Tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host to model tunnel conduction in real metal/insulator granular layers. Based on a simple model with three possible charging…
In one-dimensional electronic systems with strong repulsive interactions, charge excitations propagate much faster than spin excitations. Such systems therefore have an intermediate temperature range [termed the "spin-incoherent Luttinger…
The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state…
Wavepacket transport across a nonlinear region is studied numerically at zero and finite temperatures. In contrary to the zero temperature case which demonstrates ballistic transport, finite temperature lattice vibrations suppresses the…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
To harness the true potential of topological insulators as quantum materials for information processing, it is imperative to maximise topological surface state conduction, while simulateneously improving their quantum coherence. However,…
Computer simulation of the hopping charge transport in disordered organic materials has been carried out explicitly taking into account charge-charge interactions. This approach provides a possibility to take into account dynamic…
The recently introduced multisite tensor network path integral (MS-TNPI) method [Bose and Walters, J. Chem. Phys., 2022, 156, 24101.] for simulation of quantum dynamics of extended systems has been shown to be effective in studying…
We consider spin polarized transport in a ferromagnet-insulator/semiconductor/insulator-ferromagnet (F1-I-S-I-F2) junction. We find that the spin current is strongly dependent on the spin configurations, the doping and space charge…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
Understanding electrical characteristics and corresponding transport models at single molecular junctions is crucial. There have been many reports on organic compounds-based single molecular junctions. However, organometallic…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
Charge dynamics and its critical behavior are investigated near the metal-insulator transition of layered-nickelate R2-xSrxNiO4 (R=Nd, Eu). The polarized x-ray absorption spectroscopy experiment clearly shows the multi-orbital nature which…
The nuclear pore supports molecular communication between cytoplasm and nucleus in eukaryotic cells. Selective transport of proteins is mediated by soluble receptors, whose regulation by the small GTPase Ran leads to cargo accumulation in,…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
Recent advances in the growth of III-V semiconductor nanowires (NWs) hold great promise for nanoscale optoelectronic device applications. Recently, it was found that a small amount of nitrogen (N) incorporation in III-V semiconductor NWs…