Handbook of Flexible Organic Electronics

2

Structural and electronic properties of fullerene-based organic materials

Density functional theory-based calculations

G. Volonakis,  and S. Logothetidis     Aristotle University of Thessaloniki, Thessaloniki, Greece

Abstract

Over the past few years, density functional theory (DFT)-based calculations have been successfully employed to probe key properties of fullerenes and their derivatives. Here we briefly introduce the main concepts of the theory and present findings on both structural and electronic properties of fullerenes. In particular, we discuss stability and the atomic-scale details of the crystals formed by C₆₀ and PC₆₀BM, but also show findings on paths that interconnect these structures. Finally, we show how DFT can be used as a powerful ...