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III-nitride alloys are wide band gap semiconductors with a broad range of applications in optoelectronic devices such as light emitting diodes and laser diodes. Indium gallium nitride light emitting diodes have been successfully produced…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
Wurtzite gallium nitride (GaN) has great potential for high-frequency and high-power applications due to its excellent electrical and thermal transport properties. However, enhancing the performance of GaN-based power electronics relies on…
Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure…
We present a study of the polarization properties of emission lines from single InGaN/GaN quantum dots (QDs). The QDs, formed by spinodal decomposition within ultra-thin InGaN quantum wells, are investigated using single-QD…
A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…
The electronic structure of the honeycomb lattice iridates Na2IrO3 and Li2IrO3 has been investigated using resonant inelastic x-ray scattering (RIXS). Crystal-field split d-d excitations are resolved in the high-resolution RIXS spectra. In…
Full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic and electronic properties of the…
The active layer crystallinity has long been associated with favourable organic solar cells (OSCs) properties such as high mobility and Fill Factor. In particular, this applies to acceptor materials such as fullerene-derivatives and the…
Using detailed synchrotron diffraction, magnetization, thermodynamic and transport measurements, we investigate the relationship between the mixed valence of Ir, lattice strain and the resultant structural and magnetic ground states in the…
Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN,…
Rocksalt ScN is a semiconductor with a small lattice mismatch to wurtzite GaN. Within the modern theory of polarization, ScN has a nonvanishing formal polarization along the [111] direction. As a result, we demonstrate that an interface…
We present an eight-band k.p model for the calculation of the electronic structure of wurtzite semiconductor quantum dots (QDs) and its application to indium gallium nitride (InGaN) QDs formed by composition fluctuations in InGaN layers.…
The rapidly increasing interest in nanowires (NWs) of GaN and associated III-Nitrides for (opto-)electronic applications demands immediate addressal of the technological challenges associated with both NW-growth and device processing.…
Application of a displacement field opens a gap and enhances the Van-Hove singularities in the band structure of Bernal-stacked bilayer graphene. By adjusting the carrier density so that the Fermi energy lies in the vicinity of these…
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…
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…
The discovery of ferroelectricity in AlScN allowed the first clear observation of the effect in the wurtzite crystal structure, resulting in a material with a previously unprecedented combination of very large coercive fields (2-5 MV/cm)…
The effect of applying an external electric field on doping-induced spin-orbit splitting of the lowest conduction-band states in a bismuth-doped zinc oxide nanowire is studied by performing electronic structure calculations within the…