Related papers: First principles study of hBN-AlN short-period sup…
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
Series of GaN/AlN superlattices (SLs) with various periods and the same thicknesses of GaN quantum wells and AlN barriers have been investigated. X-ray diffraction, photoluminescence (PL) and transmission electron microscopy (TEM)…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
We have characterized the photodetection capabilities of single GaN nanowires incorporating 20 periods of AlN/GaN:Ge axial heterostructures enveloped in an AlN shell. Transmission electron microscopy confirms the absence of an additional…
The ongoing search for new piezoelectric materials offering adequate balance between piezoelectric response and other application-relevant properties has lead to the investigation of various alloy systems. In this work we study the alloy of…
The electronic band structure of thin films and superlattices made of Heusler compounds with NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn composition was studied by means of polarization dependent hard x-ray photoelectron spectroscopy. The linear…
An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN…
To simultaneously achieve high hardness and high toughness in protective coatings remains a fundamental challenge. Here, we harness the superlattice architecture to combine Koehler hardening while the coherent interfaces reduce the crack…
Transition metal aluminum nitrides are a technologically important class of multifunctional ceramics, however, the HfAlN system remains largely unexplored. We investigate phase stability, nanostructure design, and mechanical behavior of…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
We have calculated electronic and optical properties of Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures by a semiempirical $sp^{3}s^{*}$ tight-binding method. Tight-binding parameters and band bowing of BeSe$_{0.41}$Te$_{0.59}$ are considered…
The electronic structure and the anisotropy of the Al - N {\pi} and {\sigma} chemical bonding of wurtzite AlN has been investigated by bulk-sensitive total fluorescence yield absorption and soft x-ray emission spectroscopies. The measured N…
When two-dimensional crystals are brought into close proximity, their interaction results in strong reconstruction of electronic spectrum and local crystal structure. Such reconstruction strongly depends on the twist angle between the two…
We propose a new method to calculate polarization induced interfacial charges in semiconductor heterostructures using classical electrostatics applied to real-space band diagrams from first principles calculations and apply it to GaN/AlN…
Color centers in hexagonal boron nitride (hBN) have attracted considerable attention due to their remarkable optical properties enabling robust room temperature photonics and quantum optics applications in the visible spectral range. On the…
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…
Thin films of aluminum hafnium nitride (Al$_{1-x}$Hf$_{x}$N) were synthesized via reactive magnetron sputtering for Hf contents up to $x$ = 0.13. X-ray diffraction showed a single $c$-axis oriented wurtzite phase for all films. Hard X-ray…
Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties by first-principles calculations based on the density functional theory. Our results that the…