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Band structure of indium oxide: Indirect versus direct band gap

Journal article published in 2007 by Paul Erhart ORCID, Andreas Klein ORCID, Rg G. Egdell, Karsten Albe
This paper is available in a repository.
This paper is available in a repository.

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Preprint: policy unknown
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Postprint: policy unknown
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Published version: policy unknown

Abstract

The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested, which is 0.9 to 1.1 eV smaller than the direct band gap at the Γ point. This could be caused by strong mixing of O 2p and In 4d orbitals off Γ. We have performed extensive density functional theory calculations using the LDA+U and the GGA+U methods to elucidate the contribution of the In 4d states and the effect of spin-orbit coupling on the valence band structure. Although an indirect band gap is obtained, the energy difference between the overall valence band maximum and the highest occupied level at the Γ point is less than 50 meV. It is concluded that the experimental observation cannot be related to the electronic structure of the defect free bulk material. © 2007 The American Physical Society.