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Charge carrier transport through the probe-sample junction can have substantial consequences for outcomes of electrical and electromechanical atomic-force-microscopy (AFM) measurements. For understanding physical processes under the probe,…
Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order to facilitate the implementation of new transport phenomena…
Efficient and controlled charge transport in networks of semiconducting single-walled carbon nanotubes is the basis for their application in electronic devices, especially in field-effect transistors and thermoelectrics. The recent advances…
Molecular-scale diodes made from self-assembled monolayers (SAMs) could complement silicon-based technologies with smaller, cheaper, and more versatile devices. However, advancement of this emerging technology is limited by insufficient…
The exceptional electronic properties of monoatomic thin graphene sheets triggered numerous original transport concepts, pushing quantum physics into the realm of device technology for electronics, optoelectronics and thermoelectrics. At…
We develop a theory of the electronic structure and photophysics of interacting chains of \pi- conjugated polymers to understand the differences between solutions and films. While photoexcitation generates only the intrachain exciton in…
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution…
In this work we use a three-dimensional Pauli master equation to investigate the charge carrier mobility of a two-phase system, which can mimic donor-acceptor and amorphous- crystalline bulk heterojunctions. Our approach can be separated…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Modulation doping, a well-established technique for traditional semiconductor heterostructures, is a promising approach for tailoring carrier concentration in 2D materials devices. In this letter we report on photoinduced modulation doping…
We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS$_{2}$). This model mimics the charge around each ion as a net Gaussian-spatially-distributed charge plus an…
We report here a general theory describing photoelectron transportation dynamics in GaAs semiconductor photocathodes. Gradient doping is incorporated in the model through the inclusion of directional carrier drift. The time-evolution of…
Atomic-scale charge transport properties are not only of significant fundamental interest but also highly relevant for numerous technical applications. However, experimental methods which are capable of detecting charge transport at the…
Halide perovskites have remarkable properties for relatively crudely processed semiconductors, including large optical absorption coefficients and long charge carrier lifetimes. Thanks to such properties, these materials are now competing…
Achieving precise control of photoinduced molecular charge transfer reactions underpins key emerging technologies. As such, the use of hybrid light-matter molecular exciton-polariton states has been proposed as a scheme to directly modify…