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Organic Heterojunctions for Photovoltaic Applications: C60 Growth on Pentacene

Published online by Cambridge University Press:  01 February 2011

Rebecca Ann Cantrell  and
Paulette Clancy
Rebecca Ann Cantrell
Affiliation:
[email protected], Cornell University, Chemical and Biomolecular Engineering, 14853, New York, United States
Paulette Clancy
Affiliation:
[email protected], Cornell University, Chemical and Biomolecular Engineering, 14853, New York, United States
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Abstract

Using atomic-scale Molecular Dynamics (MD) and energy minimization techniques in conjunction with semi-empirical MM3 potential energy functions, we consider the adsorption of a C60 molecule on a series of hypothetical pentacene structures that vary only in the tilt of the angle that the short axis of the pentacene molecules makes with the underlying surface (the long axis lying essentially flat, as on a metal substrate). Important relationships were discovered between the angle adopted by the short axis of pentacene on the surface, φ1, and the adsorption and diffusion characteristics of C60. Static energy calculations show that there is a transition of the deepest energy minima from between the pentacene rows at low values of φ1 to within the rows at high values of φ1, where φ1 is the angle the pentacene short axis makes with the surface. MD confirms this trend by the predominant residence locations at the extreme φ1 values. Furthermore, MD results suggest that the C60 traverses the pentacene surface in the east-west direction for lower φ1 values (φ1 ≤ 40°) and in the north-south direction for higher φ1 values (φ1 ≥ 70°). Taking both static and dynamic results together, the most favorable tilt angles for mono-directional nanowire growth should occur between 70° and 80° off-normal.

Keywords

adsorptiondiffusionsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1263: Symposium Y – Computational Approaches to Materials for Energy , 2010 , 1263-Y05-06
Copyright
Copyright © Materials Research Society 2010

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