Functionalization of semiconductor surfaces is a growing research area that offers the possibility of molecular level control of surface features and tailored electronic properties. In our work, quantum chemical calculations have been used in conjunction with surface spectroscopy to determine the structures of functionalized semiconductor surfaces. Interestingly, the interpretation of these spectra even for simple adsorbates is not straightforward. In the limit of high coverage, most calculations using small cluster models lack the long range coupling of the real surface that is required to make definitive assignments. In order to understand the relationship between clusters and infinite periodic systems, we have investigated the geometries and spectroscopic features of functionalized semiconductor surfaces using both cluster models and periodic slab calculations. From a careful analysis of the resulting structure-property correlations, we can derive novel insights about such complex systems.

Spectroscopy of adsorbates on semiconductor surfaces: From small clusters to infinite lattices

248th National Meeting (2014)

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