A step towards rational design of carbon nanobelts with tunable electronic properties

Abstract

Belt-shaped aromatic compounds are among the most attractive classes of radial π-conjugated nanocarbon molecules with unique physical and chemical properties. In this work, we computationally studied a number of all-carbon and heteroatom-bridged nanobelts, as well as their inclusion complexes with fullerene C₆₀. Our results provide a useful guide for modulating the electronic properties of the nanobelts. An in-depth analysis of the ground and excited state properties of their complexes has allowed us to establish structure–property relationships and propose simple principles for the design of nanobelts with improved electron-donating properties suitable for photovoltaic applications.