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Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…

Second harmonic (SH) radiation can only be generated in non-centrosymmetric bulk crystals under the electric-dipole approximation. Nonlinear thin films made from bulk crystals are technologically challenging because of complex and high…

Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…

By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…

Chalcogenide-based optical phase change materials (OPCMs) exhibit a large contrast in refractive index when reversibly switched between their stable amorphous and crystalline states. OPCMs have rapidly gained attention due to their…

Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The persisting challenges related to the synthesis and…

The optical excitation spectra and excitonic resonances are investigated in systematically functionalized SiC with Fluorine and/or Chlorine utilizing density functional theory in combination with many-body perturbation theory. The latter is…

We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…

The new generation of laser-based solid-state lighting (SSL) white light sources requires new material systems capable of withstanding, diffusing and converting high intensity laser light. State-of-the-art systems use a blue light emitting…

We enable density-based topology optimization (TO) to design integrated photonic devices featuring nonvertical sidewall profiles. Specifically, we demonstrate TO for fabrication processes with slanted sidewalls which are often used to…

Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…

Chalcogenide material-based integrated photonic devices have garnered widespread attention due to their unique wideband transparency. Despite their recognized CMOS compatibility, the fabrication of these devices relies predominantly on…

We investigate the electronic structure of high-density layers of Sb dopants in a silicon host, so-called Si:Sb $\delta$-layers. We show that, in spite of the known challenges in producing highly confined Sb $\delta$-layers, sufficient…

Silicon is an ideal material for on-chip applications, however its poor acoustic properties limit its performance for important optoacoustic applications, particularly for Stimulated Brillouin Scattering (SBS). We theoretically show that…

Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from materials characterization to quantum technologies. However,…

Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device…

The development of high-performing sensing materials, able to detect ppb-trace concentrations of volatile organic compounds at low temperatures, is required for the development of next-generation miniaturized wireless sensors. Here, we…

In the fast growing two-dimensional (2D) materials family, anisotropic 2D materials, with their intrinsic in-plane anisotropy, exhibit a great potential in optoelectronics. One such typical material is black phosphorus (BP), with a…

In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…

In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…