Related papers: Modeling the electronic structure of organic mater…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
Understanding the nature of strongly correlated states in flat-band materials (such as moir\'e heterostructures) is at the forefront of both experimental and theoretical pursuits. While magnetotransport, scanning probe, and optical…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Physical and chemical systems can be characterized by their natural frequency and energy scales. It is hardly an exaggeration that most of what we know about such systems, from the acoustics of a violin to the energy levels of atoms, comes…
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range…
Electrically tuning long-range magnetic orders has been realized in two-dimensional (2D) semiconductors via electrostatic doping. On the other hand, the observations are highly diverse: the transition can be realized by either electrons or…
This article discusses electromagnetic properties of volumetric metamaterial samples with essentially discrete structure, that is, assembled as a periodic array of electromagnetic resonators. We develop an efficient numerical procedure for…
The intriguing idea that strongly interacting electrons can generate spatially inhomogeneous electronic liquid crystalline phases is over a decade old, but these systems still represent an unexplored frontier of condensed matter physics.…
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure…
Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has…
Statistical mechanics can provide a versatile theoretical framework for investigating the collective dynamics of weakly nonlinear waves-settings that can be utterly complex to describe otherwise. In optics, composite systems arise due to…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by…
It is indisputable that the search for high-temperature superconductivity has stimulated the work on low-dimensional organic conductors at its beginning. Since the discovery of true metal-like conduction in molecular compounds more than 50…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…