Experimental and density-functional study of the electronic structure of In(4)Sn(3)O(12)

Reference:

O'Neil, D. H., Walsh, A., Jacobs, R. M. J., Kuznetsov, V. L., Egdell, R. G. and Edwards, P. P., 2010. Experimental and density-functional study of the electronic structure of In(4)Sn(3)O(12). Physical Review B, 81 (8), 085110.

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Official URL:

http://dx.doi.org/10.1103/PhysRevB.81.085110

Abstract

The electronic structure of In(4)Sn(3)O(12) has been studied by optical and x-ray photoemission spectroscopies and has been compared to electronic structure calculations carried out using density-functional theory. An excellent agreement is found between the experimental valence-band structure and that predicted by the calculations. The valence band derives its dominant character from O 2p states with three distinct features emerging from the hybridization with In and Sn 5s, 5p, and 4d states, respectively. The position of the valence-band edge in the x-ray photoemission spectrum suggests a fundamental electronic gap of 2.7 eV whereas the onset of strong optical absorption is predicted to occur at 3.3 eV.

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