Pietzsch, A.; Nisar, J.; Jämstorp, E.; Grasjö, J.; Arhammar, C.; Ahuja, R.; Rubensson, J.-E.: Kaolinite: Defect defined material properties - A soft X-ray and first principles study of the band gap. Journal of Electron Spectroscopy and Related Phenomena 202 (2015), p. 11-15
10.1016/j.elspec.2015.02.003
Abstract:
By combining X-ray absorption spectroscopy and first principles calculations we have determined the electronic structure of synthetic and natural kaolinite as a model system for engineered and natural clay materials. We have analyzed defect states in the band gap and find that both natural and synthetic kaolinite contain defects where oxygen replaces hydrogen in one of the Al (0 0 1)-hydroxyl groups of the kaolinite clay sheets. The band gap of both synthetic and natural kaolinite is found to decrease by about 3.2 eV as this defect is formed.