Hybrid DFT shows self-trapped holes in kappa-Ga2O3 are stabilized by acceptor dopants, creating O 2p-derived states 0.2-1.2 eV above VBM and improving optical agreement with experiment.
Xu, Electronegativity-induced jahn–teller distortion boosts li–s conversion on asymmetric cu single-atom catalysts, The Journal of Physical Chemistry A129, 8744 (2025)
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Self-trapped holes and acceptor impurities in orthorhombic Ga2O3
Hybrid DFT shows self-trapped holes in kappa-Ga2O3 are stabilized by acceptor dopants, creating O 2p-derived states 0.2-1.2 eV above VBM and improving optical agreement with experiment.