Abstract
We study the electronic and local structural properties of pure and In-substituted β-Ga2O3 using density functional theory. Our main result is that the structural energetics of In in Ga2O3 causes most sites to be essentially inaccessible to In substitution, thus limiting the maximum In content to somewhere between 12 and 25 % in this phase. We also find that the band gap variation with doping is essentially due to "chemical pressure", i.e. volume variations with doping.
Highlights
Ga2O3 is attracting interest recently as a material for high-power transport and ultraviolet optical absorbers, owing to its wider band gap and larger electric breakdown voltage compared to e.g. GaN
The band-engineering and nanostructuration concepts from popular semiconductor systems such as, e.g., AlGaAs or InGaN may be exported to these materials, and to a whole new region of high absorption energies and breakdown voltages
Low-In-content alloying Because unalloyed In and Ga oxides have different structures the high-In and low-In-content alloying limits will behave quite differently, and at intermediate concentrations the two phases are likely to mix in an complicated way
Summary
Ga2O3 is attracting interest recently as a material for high-power transport and ultraviolet optical absorbers, owing to its wider band gap and larger electric breakdown voltage compared to e.g. GaN. The reason for this is probably the significant anisotropy of the absorption, which we have analyzed, and will report elsewhere [7], with hybrid functionals and pseudo self-interaction corrections (known to be free of the typical LDA/GGA gap errors). 3. Low-In-content alloying Because unalloyed In and Ga oxides have different structures (bixbyite and monoclinic β, respectively) the high-In and low-In-content alloying limits will behave quite differently, and at intermediate concentrations the two phases are likely to mix in an complicated way.
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