Nature of the band gap of Tl2O3
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2011Citation:
Kehoe, AB, Scanlon, DO, Watson, GW, Nature of the band gap of Tl2O3, PHYSICAL REVIEW B, 83, 23, 233202, 2011Download Item:
Abstract:
Abstract: The ground state electronic structure of thallic oxide has been a source of controversy in the literature, with Tl2O3 reported to be either a degenerate n-type semiconductor or an intrinsic semimetal with no band gap. Using a screened hybrid density functional theory (DFT) approach, we show that Tl2O3 is a semiconductor with a predicted band gap of 0.33 eV. We rationalize the large optical band gaps reported in experimental studies and demonstrate that previous "standard" DFT approaches wrongly predict Tl2O3 to be a semimetal. Doubly ionized oxygen vacancies are shown to be the origin of the high carrier concentrations seen experimentally.
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Science Foundation Ireland (SFI)
06/IN.1/I92
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http://people.tcd.ie/watsongDescription:
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PHYSICAL REVIEW B83
23, 233202
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Condensed matter physics, Tl2O3Subject (TCD):
Nanoscience & MaterialsMetadata
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