|About this Abstract
||Materials Science & Technology 2011
||MS&T'11 Poster Session
||100 Adsorption of Pentacene on Silica Surfaces: An Ab Initio Study
||Xiao Ma, Hossein Hashemi, John Kieffer
|On-Site Speaker (Planned)
There has been a considerable number of experimental studies on the adsorption of pentacene on substrates for fabricating various electronic devices. The structural and electronic properties of a pentacene adsorbed on silica surfaces have been studied using density-functional theory calculations. First, we investigate the bulk properties of silicon and silica and pure Si(111) and SiO<SUB>2</SUB>(111) surfaces. The structural relaxation, work function, and surface energy for the surfaces, as a function of thickness, will be discussed. The mentioned properties of pentacene adsorbed on the silica surfaces will be compared to those of an isolated pentacene molecule. Factors affecting the molecule orientation, such as interface dipole and different binding configurations will be identified. The understanding of the interplay between molecule-molecule and molecule-substrate interactions derived from our calculations provides guidance for substrate preparation and the control of pentacene film growth.