Journal
PHYSICAL REVIEW B
Volume 71, Issue 15, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevB.71.153311
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The modification of the semiconductor-surface optical response is investigated for the prototypical system of 9,10-phenanthrenequinone adsorbed on Si(001). By means of first-principles calculations we reproduce and explain recently measured reflectance-anisotropy data. The detailed analysis of the optical signal shows that intramolecular pi-pi* transitions as well as adsorption-modified Si bulk states contribute to the surface spectrum. The calculations illustrate the sensitivity of optical spectroscopy to molecular adsorption, but demonstrate clearly that a naive interpretation of the spectrum in terms of gas-phase molecular data fails.
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