Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations

Abstract

Vibrational properties of Si(111) surfaces terminated by different functional groups have been investigated using density functional theory (DFT). The variations in methyl-related frequencies in different chemical environments, e.g., in methane, methylsilane and ethylsilane, and the methyl- and ethyl-terminated Si(111) surfaces are well predicted by DFT within the local density approximation. In particular, DFT calculations provide useful information on trends and mode assignments in cases where the surface coverage and morphology are not well established experimentally, e.g., in the case of the ethyl-terminated Si(111) surface. Influences of DFT exchange-correlation functionals and anharmonic effects on computed vibrational frequencies are discussed.