Journal
PHYSICAL REVIEW B
Volume 79, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.205211
Keywords
density functional theory; electronic density of states; energy gap; indium compounds; surface states; valence bands; X-ray photoelectron spectra
Funding
- Engineering and Physical Sciences Research Council, U.K. [EP/E031595/1, EP/G004447/1, GR/S94148, EP/E025722/1]
- Deutsche Forschungsgemeinschaft [Be1346/20-1]
- BMBF [13N9669]
- EPSRC [EP/G004447/1, EP/E031595/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E031595/1, EP/G004447/1] Funding Source: researchfish
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The bulk and surface electronic structure of In2O3 has proved controversial, prompting the current combined experimental and theoretical investigation. The band gap of single-crystalline In2O3 is determined as 2.93 +/- 0.15 and 3.02 +/- 0.15 eV for the cubic bixbyite and rhombohedral polymorphs, respectively. The valence-band density of states is investigated from x-ray photoemission spectroscopy measurements and density-functional theory calculations. These show excellent agreement, supporting the absence of any significant indirect nature of the In2O3 band gap. Clear experimental evidence for an s-d coupling between In 4d and O 2s derived states is also observed. Electron accumulation, recently reported at the (001) surface of bixbyite material, is also shown to be present at the bixbyite (111) surface and the (0001) surface of rhombohedral In2O3.
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