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The excited holes occupying the valence band tail states in amorphous oxidesemiconductors are found to induce formation of meta-stable O$_2^{2-}$ peroxidedefects. The valence band tail states are at least partly characterized by theO-O pp{\sigma}* molecular orbital, and the localized-hole-mediated latticeinstability results in the formation of the peroxide defects. Along with theO-O bond formation, the pp{\sigma}* state is heightened up into the conductionbands, and two electrons are accordingly doped in the electronic ground state.The energy barrier from the O$_2^{2-}$ peroxide state to the normal disorderstate is found to be 0.97 eV in hybrid density functional theory. Thehole-mediated formation of the meta-stable peroxide defects and theirmeta-stability is suggested as an origin of the negative bias and/orillumination stress instability in amorphous oxide semiconductors.

Instability of Amorphous Oxide Semiconductors via Carrier-Mediated Structural Transition between Disorder and Peroxide State