Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations

摘要

The optoelectronic properties of single- and double-wall carbon nanotubes(CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) areaddressed by dispersion-corrected ab initio calculations. Five CNT species withdifferent chiralities were considered. We find that the most stableconfigurations are those where the CNTs are fully covered by TPPs, exhibitingbinding energy of about 2~eV/TPP. The semiconducting CNT-TPP compounds showoptical response characterized by a strong absorption associated to the TPPbands, with increasing intensity with the TPP concentration. In addition,molecular dynamic simulations show that the compounds would be stable attemperatures as high as 100$^{\circ}$C.