First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole

Abstract

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon nanothreads can also be synthesized from five-membered ring heterocyclic compounds such as thiophene and furan, with an improved control of the structure of the final material and potentially easier scalability. In this work we use Density Functional Theory calculations to unveil the structural, electronic and mechanical properties of carbon nanothreads derived not only from thiophene and furan, but also from pyrrole, aiming to encourage experimental efforts towards the synthesis of equivalent 1D materials. Our results show that these new structures are remarkably stable when compared to similar nanothreads derived from benzene and pyridine. The presence of heteroatoms may lead to significant variations on the electronic band gap of these materials compared to conventional nanothreads, without compromising their mechanical properties. These findings suggest that nanothreads derived from five-membered rings are suitable for the same applications proposed for conventional NTs and potential candidates for new ones.