jp0c01293_si_001.pdf (814.4 kB)
Eumelanin Adsorption on Silicon: Optical Properties of Si(001)-Adsorbed Eumelanin Tetrameric Protomolecules
journal contribution
posted on 2020-04-17, 22:29 authored by Elena Molteni, Giancarlo Cappellini, Roberto Cardia, Giovanni Onida, Guido MulaWe predict the optical
properties (in particular optical absorbance
and reflectance anisotropy spectra (RAS)) of the silicon(001) surface
organically functionalized by the adsorption of chosen tetrameric
eumelanin protomolecules. These Si(001):tetramer systems can be considered
as models of hybrid (porous) silicon–eumelanin interfaces,
a system with potential applications in photovoltaics. In spite of
a weak effect of tetramer adsorption on Si(001) overall absorption
spectra, first-principles results based on plane wave density functional
theory allowed us to identify specific regions, in the interesting
IR and visible range, where the adsorbed molecules yield large enhancements
in surface absorbance, and the appearance of new RAS features.