Boron doping in gallium oxide from first principles

We study the feasibility of boron doping in gallium oxide (Ga₂O₃) for neutron detection. Ga₂O₃ is a wide band gap, radiation-hard material with potential for neutron detection, if it can be doped with a neutron active element. We investigate the boron-10 isotope as possible neutron active dopant. Intrinsic and boron induced defects in Ga₂O₃ are studied with semi-local and hybrid density-functional-theory calculations. We find that it is possible to introduce boron into gallium sites at moderate concentrations. High concentrations of boron, however, compete with the boron-oxide formation. (paper)