Abstract
Infrared reflection–absorption spectroscopy (IRRAS) was used to investigate a thin alkane-thiol overlayer on pyrite, and the experimental IRRAS results were compared to calculated spectra. The work was motivated by the importance of understanding the surface chemistry of pyrite single crystals because surface chemistry has previously been linked to solar-to-electrical energy conversion efficiency through both computational and experimental efforts. Angle-dependent IRRAS studies together with computational efforts showed a dependence of absorption strength on the angle of the incident light and showed that the combination of angle-dependent studies and computational efforts are a powerful tool for studying thin overlayers on pyrite.
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