期刊
PHYSICAL REVIEW B
卷 83, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.233202
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资金
- SFI [06/IN.1/I92, 06/IN.1/I92/EC07]
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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