Spinel LiGa$_5$O$_8$ prospects as ultra-wideband-gap semiconductor: band structure, optical properties and doping

Abstract

LiGa$_5$O$_8$ in the spinel type structure is investigated as a potential ultra-wide-band-gap semiconductor. The band structure is determined using the quasiparticle self-consistent $GW$ method and the optical properties are calculated at the Bethe Salpeter Equation level including electron-hole interaction effects. The optical gap including exciton effects and an estimate of the zero-point motion electron phonon coupling renormalizations is estimated to be about 5.2$\pm0.1$ eV with an exciton binding energy of about 0.4 eV. Si doping as potential n-type dopant is investigated and found to be a promising shallow donor.