Related papers: Band offset determination of the GaAs/GaAsN interf…
Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
We have analyzed the emission line properties of 6019 Type II AGN at redshifts between 0.4-0.8 with [OIII] luminosities greater than 3x10^8 Lsun, characteristic of the Type II quasars first identified in population studies by Zakamska et al…
We have investigated the band-gap pressure coefficients of self-assembled InAs/GaAs quantum dots by calculating 17 systems with different quantum dot shape, size, and alloying profile using atomistic empirical pseudopotential method within…
The effects of tensile strain on the current-voltage (I-V) characteristics of hydrogenated-edge armchair graphene nanoribbons (HAGNRs) are investigated by using DFT theory. The strain is introduced in two different ways related to the two…
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…
Gallium nitride (GaN) as a wide-band gap material has been widely used in solid-state lighting. Thanks to its high nonlinearity and high refractive index contrast, GaN-on-insulator (GaNOI) is also a promising platform for nonlinear optical…
Precise lattice parameter measurements in single crystals are achievable, in principle, by X-ray multiple diffraction (MD) experiments. Tiny sample misalignments can compromise systematic usage of MD in studies where accuracy is an…
Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
We use electron transport to characterize monolayer graphene - multilayer MoS2 heterostructures. Our samples show ambipolar characteristics and conductivity saturation on the electron branch which signals the onset of MoS2 conduction band…
The contribution of the fundamental gap E_ as well as those of the E_ + Delta(so) and E+ transitions to the dielectric function of GaAs1-xNx alloys near the band edge were determined from variable-angle spectroscopic ellipsometry and…
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…
UV emitters based on the semiconductor alloy aluminium gallium nitride, (Al,Ga)N, have attracted significant interest in recent years due to their potential for optoelectronic devices. To guide the design of such devices with improved…
The spectacular results provided by the second-generation VLTI instruments GRAVITY and MATISSE on active galactic nuclei (AGN) trigger and justify a strong increase in the sensitivity limit of optical interferometers. A key component of…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the $\Gamma$-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce…
Semiconductor coupled quantum dots provide a unique opportunity of tuning bandgaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets,…
We investigate graphene superlattices of nitrogen and boron substitutional defects and by using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure.…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…