Properties Of Zinc-blende GaN Research Articles

First-principles study on electronic structure and photoelectric properties of zinc blende InxGa1-xN with different in doping concentrations

The first-principles ultra-soft pseudopotential plane wave based on density functional theory is used to calculate the electronic structure and photoelectric properties of zinc blende GaN and zinc blende InxGa1-xN with different In doping concentrations (x=0, 0.125, 0.25, 0.375, 0.5). It is shown that zinc blende GaN and its In-doped system are all direct bandgap semiconductor materials. With the increase of In doping concentration, the lattice constant of InxGa1-xN increases and the band gap decreases, the absorption spectrum shift to the red region. Therefore, it can be inferred that by adjusting the doping concentration of In, the light absorption range of InxGa1-xN can cover the entire solar spectrum, which means that InxGa1-xN can be worthy to fabricate photovoltaic devices such as full-spectrum solar cells.

Density Functional Investigation for Electronic Properties of Zinc Blende GaN and AlN

Density Functional Investigation for Electronic Properties of Zinc Blende GaN and AlN

Structural and electronic properties of zinc blende B xGa 1− xN nitrides

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende GaN, BN and B x Ga 1− x N solid solutions. We have calculated lattice parameters, bulk modulus, pressure derivative and B x Ga 1− x N band gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.

Elastic Properties of Zinc-blende G a N, A l N and I n N from Molecular Dynamics

Molecular dynamics calculations of the adiabatic elastic constants of group III-Nitrides for temperatures ranging from 300 to 900 K have been performed. The results show good agreement with first-principles calculations. The moduli decreased with increasing temperature. The structural properties of zinc-blende GaN, AlN and InN are reported. Good agreement between the calculated and experimental values of the lattice constant, the cohesion energy, and the bulk modulus and its derivative are obtained.