Experimental and density-functional study of the electronic structure ofIn4Sn3O12

D. H. O'Neil, A. Walsh, R. M. J. Jacobs, V. L. Kuznetsov, R. G. Egdell, P. P. Edwards
2010 Physical Review B  
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,
more » ... spectively. 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.
doi:10.1103/physrevb.81.085110 fatcat:mkmwdfwecve4lpxcwsexcofo64