Related papers: Band Structure Engineering in Highly Crystalline O…
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 the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Based on the multiband semiconductor Bloch equations a microscopic approach to high-harmonic generation in crystalline solids which is able to properly describe degenerate bands and band crossings is presented and analyzed. It is well-known…
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…
Organic semiconductors exhibit properties of individual molecules and extended crystals simultaneously. The strongly bound excitons they host are typically described in the molecular limit, but excitons can delocalize over many molecules,…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…
We investigate the effects of environmental dielectric screening on the electronic dispersion and the band gap in the atomically-thin, quasi two-dimensional (2D) semiconductor WS$_2$ using correlative angle-resolved photoemission and…
Strain engineering has emerged as a powerful tool to modify the optical and electronic properties of two-dimensional crystals. Here we perform a systematic study of strained semiconducting transition metal dichalcogenides. The effect of…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Inspired by recent advances in atomic homo and heterostructures, we consider the vertical stacking of plasmonic lattices as a new degree of freedom to create a coupled system showing a modified optical response concerning the monolayer. The…
The consequences of several microscopic interactions on the photoemission spectra of crystalline organic semiconductors (OSC) are studied theoretically. It is argued that their relative roles can be disentangled by analyzing both their…
Organic semiconductors have generated considerable interest for their potential for creating inexpensive and flexible devices easily processed on a large scale [1-11]. However technological applications are currently limited by the low…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…
Integration of organic semiconductors into flexible electronics requires that their optoelectronic properties remain stable under mechanical deformation. Among these, the optical band gap governs exciton generation and limits photovoltaic…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
One of the fascinating properties of the new families of two-dimensional crystals is their high stretchability and the possibility to use external strain to manipulate, in a controlled manner, their optical and electronic properties. Strain…
A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…