We present structural and electronic properties of the cubic structure for different concentrations x of ternary alloy BxGa1-xN. The computational method is based on the full-potential linearised ...augmented plane wave method (FP-LAPW). The exchange and correlation energy is described in the local density approximation (LDA) and generalized gradient approximation (GGA). We have investigated the effect of composition on the ground state properties, lattice parameters, bulk modulus, pressure derivative and band gap of the zinc blend BN and GaN. The results obtained are in a good agreement with experimental and theoretical values concerning the variation of the gaps and crossover direct, indirect band gap and the bowing parameter. A reasonable agreement is found from the comparison of our results with other theoretical calculations.
A theoretical study of zinc-blende quaternary alloys AlxGayIn1-x-y N (x=0.343, 0.468, 0.593 and y=0.375, 0.5, 0.625) grown on AlN substrate where the lattice match condition is 〈ABS−P〉y=1,25(1−x). ...The full-potential linearized augmented plane wave method (FP-LAPW) was used to determine the variations in the bandgap as well as the optical properties. The generalized gradient approximation of Wu and Cohen (WC-GGA) was employed for the exchange-correlation potential to calculate the structural properties and the modified Becke–Johnson potential (TB-mBJ) employed for greater generation of the band gap and the optical properties. The structural properties (lattice parameters and bulk modulus) were assessed for binary, ternary and quaternary compounds. Whenever possible, results were compared with experiments and calculations completed with other computational schemes. The theoretical study of the optoelectronic properties demonstrate that these materials are applicable for optical device working in UV spectrum.
We present structural and electronic properties of the cubic structure for different concentrations x of
ternary alloy $B_x Ga_{1-x}N$. The computational method is based on the full-potential ...linearised augmented
plane wave method (FP-LAPW). The exchange and correlation energy is described in the local density
approximation (LDA) and generalized gradient approximation (GGA). We have investigated the effect
of composition on the ground state properties, lattice parameters, bulk modulus, pressure derivative and
band gap of the zinc blend BN and GaN. The results obtained are in a good agreement with experimental
and theoretical values concerning the variation of the gaps and crossover direct, indirect band gap and
the bowing parameter. A reasonable agreement is found from the comparison of our results with other theoretical calculations.
In order to investigate the profound effect of small amounts of nitrogen incorporated into the III-V
systems on the fundamental band gap, which decreases dramatically with increasing of $N^ +$ ...implantation,
we present a pseudopotential formalism within the Virtual Crystal Approximation confronted to the Band
Anti-crossing model, which parameterizes successfully such behaviour, so as to study the electronic and
optical properties of dilute $Al _xGa _{1-x} As1 _{-y} N _y$ materials, prepared by implantation of $N^ +$ into epitaxial
AlGaAs. Analytical formulas of quantized energy levels in AlGaAsN quantum well (QW) lasers and optical
transition wavelengths between subbands are presented and compared to simulations based on our programs.
The first ab-initio calculations were carried out for the electronic and structural properties of BInN boron
ternary alloys. The full potential linearized augmented plane wave (FP-LAPW) method was ...employed within
density functional theory (DFT). We have investigated the lattice parameters and band gap energies. The
lattice constant a exhibits a small downward bowing. The calculated band gap variation gives a small bowing
in good agreement with the experimental reports. We notice a direct to indirect band gap crossover at x =
0.83.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
In this paper, we present a detailed theoretical study of structural, electronic and optical properties of two-dimensional (2D) AlxB1-xN monolayer compounds for 0 ≤ x ≤ 1. All possible arrangement of ...atoms have been determined for five concentration (x = 0, 0.25, 0.50, 0.75 and 1). Stabilities of all configurations are demonstrated by cohesive energies. In addition, we have investigated the composition dependence of the lattice constants a(x) and b(x), and band gaps Eg(x). The results show that the incorporation of aluminum (Al) atoms increases the lattice parameters in both zigzag and armchair direction. The cohesive energies and band gap values decreases with increasing (Al) composition. Cohesive energy and band gap bowing are more significant then bowing lattices. Monolayer of Al0.50B0.50N exhibits a direct band gap at Γ point with energy value of about 3.3 eV. Calculation of optical properties suggests potential characteristics for UV applications.
•Possible arrangement of atoms in two-dimensional (2D) AlxB1-xN monolayer compounds have been determined for five concentration (x = 0, 0.25, 0.50, 0.75 and 1).•Stabilities of all configurations are demonstrated by cohesive energies.•Band gap transition of AlxB1-xN monolayer from indirect (0 ≤ x < 0.50) to direct (x = 0.50) and again to indirect (0.50 > x ≥ 1).•Calculated lattice bowing parameters are found to be small compared to the obtained cohesive and band gap bowings.•UV light-emitting diodes and detectors.
