Related papers: Modeling the electronic structure of organic mater…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
We develop a model describing the electrochemical conversion of an organic semiconductor (specifically, the active material in a light-emitting electrochemical cell) from the undoped non-conducting state to the doped conducting state. The…
In organic electronics, conductivity doping is used primarily to eliminate charge injection barriers in organic light-emitting diodes, organic photovoltaics and other electronic devices. Therefore, research on conductivity doping is…
High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount…
We review studies of the electromagnetic response of various classes of correlated electron materials including transition metal oxides, organic and molecular conductors, intermetallic compounds with $d$- and $f$-electrons as well as…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
This review provides a perspective on recent developments and their implications for our understanding of novel quantum phenomena in the physics of two-dimensional organic solids. We concentrate on the phase transitions and collective…
A self-consistent, mean-field model of charge-carrier injection and unipolar transport in an organic semiconductor diode is developed utilizing the effective transport energy concept and taking into account a realistic density-of-states…
Electronic conductivity in organic materials is well-established. Both semiconductive and metallic behavior is observed in (quasi) 0-, 1-, 2- and 3-dimensional carbon-based materials and is applied in a wide range of commercial devices.…
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
Precise determination of the solid-state microstructure of semiconducting polymers is of paramount importance for the further development of these materials in various organic electronic technologies. Yet, prior characterization of the…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…