Functionalization of carbon nanotubes (CNT) by conjugated polymers promises improvement of their working functions for future CNT-based optoelectronic and photovoltaic devices. Using the combination of the molecular mechanics and quantum chemistry, we have investigated morphology, the electronic structure, and optical properties of CNTs non-covalently functionalized by carbazole and fullerene polymers and their isomer derivatives. We found that short polymers (less then 10 units in size) interact strongly with CNTs. In hybrids, polymers have more planar conformations than isolated polymers as a result of the p-p stacking between the tube and the polymer. Isomers 2,7 interact stronger with the CNT than the 3,6 isomers, while the last has more preferential bindings to wider nanotubes demonstrating some selectivity on the CNT diameter. Polymer-CNT interactions only slightly perturbs the electronic structure of the system resulting on insignificant red-shifting and broadening of the first and second optical bands of CNTs.

Carbon nanotubes functionalized by conjugated polymers: Modeling of morphologies and optical properties

244th National Meeting (2012)

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