Optoelectronic Properties of Cycloparaphenylene–Carbon Nanotube Based Molecular Architectures

Host–guest complexes comprising of cycloparaphenylene and carbon-based nanostructures have received enormous interest as a new class of materials in organic electronics. In the present study, the interactions of [10]cycloparaphenylene (CPP) and its derivatives with armchair carbon nanotube (CNT) are investigated by means of dispersion-corrected density functional theory. Different derivatives of cycloparaphenylene including nitrogen-doped, donor amino- and acceptor fluorine-substituted compounds viz., nN-[10]CPP, nNH2-[10]CPP and nF-[10]CPP, where n = 10, 20, and 40 are modeled. The values of stabilization energies reveal that the complexes of CPP with CNTs are energetically stable. Among the complexes of various CPP derivatives, only those with fluorine substitutions are found to be stable. The energy decomposition analysis suggests that the complexes are stabilized mainly by the dispersion interactions between constituent units. The optoelectronic properties of the complexes are investigated using the t...