  The wurtzite III-Nitrides family of semiconductors, which include the
compounds GaN, InN, and AlN, along with their derivative ternary alloys, is
highly priced for its wide range of bandgaps, lattice constant tunability, high
breakdown voltages, and thermal and chemical stability. The incorporation of
wurtzite BxAl1-xN and BxGa1-xN ternary alloys into this family introduces an
even larger range of bandgaps, lattice constants, and refractive indices, which
indicates their potential in the fields of optoelectronics and power devices.
An important parameter in the design of cutting edge devices is the band
alignment between the different alloys. In our work, the natural band offset
values between wz-BxAl1-xN and wz-BxGa1-xN alloys were investigated using ab
initio simulations. The Vienna Ab initio Simulation Package was used to perform
density functional theory calculations in order to obtain lattice parameters,
band gap energies, and relative electrostatic potential lineups. Through these
calculations, we were able to quantify the natural band offset values for the
materials of interest, and as such were able to identify some general
qualitative features associated with the different alloys we studied. As the
growth and fabrication of wz-BAlN and wz-BGaN crystals matures, we hope that
our results can provide a theoretical basis for design and analysis of
cutting-edge devices.
