2008
DOI: 10.1103/physrevlett.100.167402
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Nature of the Band Gap ofIn2O3Revealed by First-Principles Calculations and X-Ray Spectroscopy

Abstract: Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Gamma. However, direct optical transitions give a minimal dipole intensity until 0.8 eV below the valence… Show more

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Cited by 607 publications
(369 citation statements)
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“…For direct bandgap semiconductors X = 2 is used, whilst for indirect bandgap semiconductors X = 1/2 is used. Since the nature of the bandgap in In 2 O 3 is still under debate,65, 66, 67 we have here used both approaches. ZnO is known to be a direct bandgap semiconductor68 thus the value of X = 2 was employed.…”
Section: Methodsmentioning
confidence: 99%
“…For direct bandgap semiconductors X = 2 is used, whilst for indirect bandgap semiconductors X = 1/2 is used. Since the nature of the bandgap in In 2 O 3 is still under debate,65, 66, 67 we have here used both approaches. ZnO is known to be a direct bandgap semiconductor68 thus the value of X = 2 was employed.…”
Section: Methodsmentioning
confidence: 99%
“…(a) Calculated band structure around the zone centre of In 2 O 3 indicating the allowed and forbidden dipole transitions, adapted from Ref. [192], and (b) schematic of the band offsets and changes in allowed transitions with alloying in ZnO, In 2 O 3 , and In 2 O 3 (ZnO) n , adapted from Ref. [195].…”
Section: Discussionmentioning
confidence: 99%
“…This enables doped CdO to be rather transparent at visible frequencies, even though the fundamental band gap would seem to be too low to allow this. In some other TCOs such as In 2 O 3 [135,170,192] [194] symmetry dictates that interband transitions between the top valence bands and the bottom conduction band are either dipole forbidden or have only minimal dipole matrix elements, as represented for In 2 O 3 in Fig. 14(a).…”
Section: Transparencymentioning
confidence: 99%
“…AE are dipole-forbidden [74]. After inclusion of the higher allowed optical transitions the absorption edge is shifted by about 0.8 eV.…”
Section: γ (T ) γ (A )mentioning
confidence: 99%