LAUSR

A study for the selective separation and functionalization of alcohol-soluble semiconducting single-walled carbon nanotubes (sc-SWCNTs) is carried out by polymer main-chain engineering. Introducing tertiary amine groups endows the functionalized sc-SWCNTs with alcohol-soluble properties and introducing the pyrimidine rings allows to increase the selective purity of sc-SWCNTs. In this study, a series of poly[(9,9-dioctylfluorene)-2,7-(9,9-bis(3′-(N,N-dimethylamino)propyl)-fluorene)]m-alt-[2-methylpyrimidine-2,7-(9,9-dioctylfluorene)]n (PFPy) are used for the selective dispersion of semiconducting single-walled carbon nanotubes, where n and m are the composition ratio of the copolymer. When m = n, the effective isolation of sc-SWCNTs with purity greater than 99% is achieved. The alcohol-soluble sc-SWCNTs with a diameter in the range of 1.1–1.4 nm are obtained through designing reasonable molecular structure. Moreover, the particular preference of PFPy (m = n) for sc-SWCNTs was studied via density functional theory (DFT) calculations and it was proved to be a promising method for the separation and functionalization of sc-SWCNTs.