Structure and gap of low-x (Ga₁₋ₓInₓ)₂O₃ alloys

الأصل · EN

We study the electronic and local structural properties of pure and In-substituted β-Ga₂O₃ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga₂O₃ causes most sites to be essentially inaccessible to In substitution, thus reducing the maximum In content in thi to somewhere between 12 and 25 % in this phase. We also find that the gap variation with doping is essentially due to "chemical pressure", i.e. volume variations with doping.