Theoretical investigations on structural, electronic and optical properties of wurtzite AlxGa1-xN (x=0, 0.25, 0.5, 0.75 and 1)

摘要

Wurtzite AlGaN solid solutions have been designed with aluminum's incorporation into GaN crystal. In this work, electronic structure and optical properties have been theoretically investigated in order to improve the optoelectronic performance of GaN semiconducting material. Lattice parameters of title materials have been provided, which shows very good agreement with experimental values, thereby making them a good choice for further studies, including delving into optical properties. It is found that the optical wavelength range has been enlarged when doping GaN with aluminum and the increased proportion of aluminum makes absorption curves shift towards higher energies. Because of excellent performance of these materials, a lot of new applications can be expected in the near future.