Combined ab initio and XPS Investigations of the Electronic Interactions of L–Cysteine Adsorbed on GaAs(1 0 0)

Abstract

The adsorption of L-cysteine from ethanol solutions on GaAs(1 0 0) surfaces has been studied by XPS and density-functional theory (DFT). XPS data reveal that the formation of the adsorbate involves preferentially the As-sites for p-GaAs(1 0 0) and the Ga-sites for n-GaAs(1 0 0). The adsorbed species show different orientations of the functional groups to the surface for the different substrates. DFT calculations performed for both Ga-dimers and As-dimers terminated surfaces show that the adsorption is energetically favourable on both substrates. However, the adsorption energy is more negative on top of Ga-atoms. Here an important contribution for the stabilization of the adsorbate is the interaction of the functional groups with the surface. The parallel orientation found for the Ga-bound species by DFT calculations is in good agreement with the shift in the binding energy of the NH2/NH3 + species observed by XPS analysis.