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The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
The conductance, the transmission and the reflection probabilities through rectangular potential barriers and pn-junctions are obtained for bilayer graphene taking into account the four bands of the energy spectrum. We have evaluated the…
Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
Silicon photonics has thrived in telecommunications over recent decades, and its extension to the mid-infrared range has the potential to unlock valuable opportunities for sensing, imaging, and free-space communications. With this…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage,…
Strain engineering in Sn-rich group IV semiconductors is a key enabling factor to exploit the direct band gap at mid-infrared wavelengths. Here, we investigate the effect of strain on the growth of GeSn alloys in a Ge/GeSn core/shell…
Near normal incident far-infrared reflectivity spectra of [111] dysprosium titanate (Dy2Ti2O4) single crystal have been measured at different temperatures. Seven phonon modes (eight at low temperature) are identified at frequency below 1000…
GdN is a ferromagnetic semiconductor which has seen increasing interest in the preceding decades particularly in the areas of spin- and superconducting- based electronics. Here we report a detailed computational study and optical…
Spins bound to point defects are increasingly viewed as an important resource for solid-state implementations of quantum information technologies. In particular, there is a growing interest in the identification of new classes of defect…
$\alpha$-Li$_x$V$_2$O$_5$ is obtained by intercalating Li between the layers of V$_2$O$_5$. The partial filling of the split-off conduction band by electron donation from Li leads to significant changes in optical properties. Here we study…
The electronic structure of Sc1-xVxNy epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d states…
Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…
Cost-effective mid-wave infrared (MWIR) optoelectronic devices are of utmost importance to a plethora of applications such as night vision, thermal sensing, autonomous vehicles, free-space communication, and spectroscopy. To this end,…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…