Related papers: Band Structure Engineering in Highly Crystalline O…
A theoretical investigation is made of the dispersion characteristics of plasmons in a two-dimensional periodic system of semiconductor (dielectric) cylinders embedded in a dielectric (semiconductor) background. We consider both square and…
Based on the observed absorption spectral band shifts, the growth process of the semiconductor clusters was divided into two phenomenological regimes: The "molecular regime" that is associated with the band blue shift as the size of cluster…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
We describe how to engineer wavefunction delocalization in disordered systems modelled by tight-binding Hamiltonians in d>1 dimensions. We show analytically that a simple product structure for the random onsite potential energies, together…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
Stacking monolayer semiconductors into heterostructures allows for control of their optical and electronic properties, offering advantages for nanoscale electronics, optoelectronics, and photonics. Specifically, adding a thin spacer between…
Hybrid inorganic-organic semiconductor interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a…
Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI as material model and demonstrate the optical process is…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
The effect of a magnetic field on the electroluminescence of organic light emitting devices originates from the hyperfine interaction between the electron/hole polarons and the hydrogen nuclei of the host molecules. In this paper, we…
Intense light-matter interactions have revolutionized our ability to probe and manipulate quantum systems at sub-femtosecond time scales, opening routes to all-optical control of electronic currents in solids at petahertz rates. Such…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
Multiphase shear flows often show banded structures that affect the global behavior of complex fluids e.g. in microdevices. Here we investigate numerically the banding of emulsions, i.e. the formation of regions of high and low volume…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Crystalline two-dimensional (2D) semiconductors often combine high elasticity and in-plane strength, making them ideal for strain-induced tuning of electronic characteristics, akin to strategies used in silicon electronics. However,…
The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…
In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is an order of magnitude greater than the available thermal energy. Delocalization has been suggested to explain this fact, because it could…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…