Capped carbon nanotube photovoltaic cells: Influence of distribution of the five-membered rings on the efficiency

摘要: Abstract Electronic structure and energy conversion efficiency η for a photovoltaic organic solar cell of single-walled carbon nanotubes (CNTs) with various end-cap geometries facing Zn-phtalocyanine are studied based on density functional theory. Accumulation the 5566 clusters, composed two five-membered rings six-membered rings, at cap raises localized state, which plays key role in improving magnitude η, whereas both rotational symmetry around axis chirality tube seem to be less important determining η. These properties explained by charge transfer from CNT cap.