Related papers: First-principles identification of optically effic…
The efficiency of laser-cooling relies on the existence of an almost closed optical-transition cycle in the energy spectrum of the considered species. In this respect rare-earth elements exhibit many transitions which are likely to induce…
With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
Optical and electrical characteristics of AlGaAs lasers with separate confinement heterostructures are modeled by using Synopsys's Sentaurus TCAD and open source software for semi-automatic data analysis of large collections of data. The…
Hydrogen incorporation in diluted nitride semiconductors dramatically modifies the electronic and structural properties of the crystal through the creation of nitrogen-hydrogen complexes. We report a convergent beam electron-diffraction…
Hybrid functional calculations are presented for defects in LiGaO$_2$ with the fraction of non-local exchange adjusted to reproduce the recently reported exciton gap of 6.0 eV. We study how the defect transition levels of the main native…
Silicon-based tracking detectors have been used in several important applications, such as in cancer therapy using particle beams, and for the discovery of new elementary particles at the Large Hadron Collider at CERN. III-V semiconductor…
Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…
We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d-orbital for Ca sites are playing a role assisting the…
We demonstrate nearly a microsecond of spin coherence in Er3+ ions doped in cerium dioxide nanocrystal hosts, despite a large gyromagnetic ratio and nanometric proximity of the spin defect to the nanocrystal surface. The long spin coherence…
Photoluminescence spectra have been investigated in erbium doped GaLaS(O) glasses. The samples demonstrate intense green emission bands centered at around 525 and 550 nm due to up-conversion processes in erbium ions. The theoretical…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…
Transition-metal doping enables the introduction of spin functionality into halide double perovskites, while simultaneously modifying optical properties. Here, we combine controlled single-crystal growth, optical characterization,…
The new generation of two-dimensional (2D) materials has shown a broad range of applications for optical and electronic devices. Understanding the properties of these materials when integrated with the more traditional three-dimensional…
This report concerns analytical solutions predicting the complex refractive indices of doped crystals, based on empirical values of the refractive indices of the dopant and the undoped crystal. An analytical approach in calculating the…
Due to their high photovoltaic efficiency and low-cost synthesis, lead halide perovskites have attracted wide interest for application in new solar cell technologies. The most stable and efficient ABX$_3$ perovskite solar cells employ mixed…
Images of the steady-state luminescence of passivated GaAs self-standing films under excitation by a tightly-focussed laser are analyzed as a function of light excitation power. While unipolar diffusion of photoelectrons is dominant at very…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as…