Band gap engineering at surfaces of insulating films by adsorption of organic molecules |
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| Authors: | H. Pfnü r,C. Tegenkamp,T. Bredow |
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| Affiliation: | a Institut für Festkörperphysik, Abteilung Oberflächen, Universität Hannover, Appelstraße 2, D-30167 Hannover, Germany
b Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany |
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| Abstract: | Adsorption of simple organic molecules on wide band gap insulators is a versatile tool to introduce unoccupied electronic states in the band gap at the surface. Relative energetic positions, varied also by intra-molecular interactions of functional side groups, determine the effective band gap. Specific examples used here are adsorbed molecules of benzoic acid and of its OH-substituted derivates (salicylic acid, etc.) on NaCl, KCl and on MgSO4 · H2O. These acids are mainly physisorbed on NaCl and KCl, whereas on MgSO4 · H2O chemical bond formation is found. Ab initio and semi-empirical calculations are used in order to identify mechanisms of surface-molecule as well as intra-molecular interactions. |
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| Keywords: | Alkali halides Benzoic acid Salicylic acid 4-Hydroxy benzoic acid DFT |
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