Comparative Electronic Structure Calculation Using Hybrid Functionals for BaSnO$_{3}$

Song, Nayoung; Sim, Hyunsu; Kim, Bog G.

doi:10.3938/npsm.64.760

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2017

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“…Recent ZnO calculations showed that the hybrid functional calculation along with a suitable correlation energy U could simultaneously correct the band gap value and the d band position for higher binding energy [34]. This implies that future theoretical calculations should be compared with the experimental valence band structure for tuning the parameters in band structure calculations [40].…”

Section: Resultsmentioning

confidence: 99%

Evidence for indirect band gap in BaSnO3 using angle-resolved photoemission spectroscopy

Joo

Chang

Moreschini

et al. 2017

Current Applied Physics

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Transparent BaSnO 3 thin films have been proposed as an alternative transparent conducting oxide (TCO). Although bulk synthesis and high-quality fabrication of epitaxial films are well established, there are still unsolved aspects about their electronic structure, such as the direct or indirect nature and the size of the band gap. We investigated the electronic structure of epitaxial BaSnO 3 thin films using in situ angle-resolved photoemission spectroscopy. We directly measured an indirect band gap of 3.7 eV, a value compatible with those of previous reports, but we also identified additional in-gap states at −1.6 eV below the conduction band minimum that we attribute to intrinsic defects, mainly oxygen vacancies.

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Section: Resultsmentioning

confidence: 99%