Journal
PHYSICAL REVIEW B
Volume 83, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.035116
Keywords
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Funding
- European Community [FP7/2007-2013, 211956]
- NSF MRSEC [DMR05-20415]
- Deutsche Forschungsgemeinschaft [Be1346/20-1]
- German Federal Government (BMBF) [13N9669]
- Saint-Gobain Research
- NSF [CHE-0321368, DMR070072N]
- Heptagon
- P.R. of the Deutsche Forschungsgemeinschaft
- Carl-Zeiss-Stiftung
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The structural, electronic, and optical properties of the semiconducting oxide SnO2 are investigated using first-principles calculations. We employ the G(0)W(0) formalism based on hybrid-functional calculations to compute the quasiparticle band structure and density of states for which we find good agreement with results from photoemission and two-photon absorption experiments. We also address open questions regarding the band ordering and band symmetries. In a second step we use our electronic structure as a starting point to calculate optical spectra by solving the Bethe-Salpeter equation including the electron-hole interaction. The dielectric tensor is predicted for a wide range of photon energies. Our results resolve the long-standing discrepancy between theory and experiment on the highly anisotropic onsets of absorption. The anisotropy can be explained in terms of dipole-allowed direct transitions in the vicinity of the valence-band maximum without having to invoke lower-lying valence bands.
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