I study the electronic and local structural properties of pure and In-substituted -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.
Structure and electronic properties of Ga2O3, (Ga1-xInx)2O3, and interfaces
MACCIONI, MARIA BARBARA
2014-01-01
Abstract
I study the electronic and local structural properties of pure and In-substituted -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.
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