Hydrogen Donors in Anatase TiO2

نویسندگان

چکیده

Two hydrogen-related donors in anatase TiO 2 —interstitial hydrogen ( H i ) and substituting for oxygen O )—are addressed by means of ab initio density functional theory vibrational mode spectroscopy. First-principles calculations infrared (IR) absorption measurements reveal that forms an OH bond lying the basal plane crystal characterized a stretch local (LVM) with frequency 3412 cm − 1 . According to calculations, spectrum threefold-coordinated includes two LVMs frequencies 1014 1294 The theoretically predicted modes occur within strong two-phonon band , so conclusions cannot be verified conventional IR In accordance experimental findings, is shown unstable at room temperature, whereby formation interstitial should preferential sink defect-free anatase. It also found latter most energetically favorable defect, which may account “hidden” unavailable standard spectroscopic techniques.

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ژورنال

عنوان ژورنال: Physica Status Solidi B-basic Solid State Physics

سال: 2021

ISSN: ['1521-3951', '0370-1972']

DOI: https://doi.org/10.1002/pssb.202100171