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Mass Production of High-Purity Semiconducting Carbon Nanotubes by Hydrochloric Acid-assisted Gel Chromatography
摘要： Mass production of high-purity semiconducting single-wall carbon nanotubes (s-SWCNTs) is critical for their application in the electronic and optoelectronic devices. Here we reported a method for the high-efficiency separation of high-purity s-SWCNTs with the acid-assisted gel chromatography, in which hydrochloric acid (HCl) was used to selectively oxidize metallic SWCNTs (m-SWCNTs) and enhance the difference in the interaction of metallic and semiconducting nanotubes with gel. Specifically, the concentration of HCl in the eluent was gradually increased to elute the carbon nanotubes adsorbed in the gel column step by step. The m-SWCNTs were firstly eluted at a low HCl concentration, and high-purity s-SWCNTs were selectively eluted at a higher HCl concentration. The final residues containing a relatively high content of m-SWCNTs and amorphous carbon impurities were left in the gel columns. Optical and electrical characterizations confirmed that the purity of the s-SWCNTs extracted from various raw SWCNT materials, especially CoMoCAT (7, 6), was improved greatly. Moreover, multiple single-chirality SWCNTs were firstly separated from the purified semiconducting CoMoCAT (7, 6) nanotubes. Our present work provides a simple and controllable way for the mass separation of high-purity s-SWCNTs and single-chirality species, which would accelerate their application in the field of electronics, optoelectronics and bio-imaging.
关键词： hydrochloric acid,separation,gel chromatography,Semiconducting carbon nanotubes,single-chirality
更新于2025-09-23 15:23:52
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Theoretical investigation of electronic bandgaps of semiconducting single-walled carbon nanotubes using semi-empirical self-consistent tight binding and <i>ab-inito</i> density functional methods
摘要： We perform a comprehensive theoretical study of electronic band gaps of semiconducting single-walled carbon nanotubes (SWNTs) with different sets of chiral indices using semi-empirical tight binding and density functional (DFT) based ab-initio methods. In particular, self-consistent extended Huckel (EH-SCF) and self-consistent Slater Koster (SK-SCF) tight binding models are used as semi-empirical methods, whereas the DFT based LDA-1/2 and Tran-Blaha (TB09) meta-GGA schemes are used as ab-initio methods. The calculations are performed for 1) (n, m) chiral SWNTs for which experimental optical gaps have been reported 2) (9, 0), (12, 0) and (15, 0) ‘metallic’ zigzag SWNTs for which small bad gaps have been reported 3) Pairs of SWNTs having same diameters but different chiral angles 4) (n, 0) zigzag SWNTs with ? ?n 30. From the comparison of bands gaps of tubes with same diameter, the electronic band gaps are found to vary with chiral angles with opposing trend as compared to that reported for experimental optical band gaps. This result may be expected to have important implications for self-energy corrections and/or exciton binding energies and their dependence on chiral angles. The hopping parameter g0 obtained from ?tting EH-SCF and SK-SCF bandgap data, is found to be in good agreement with that obtained from ?tting experimental data. In general, the band gap values of SWNTs computed using semi-empirical EH-SCF and SK-SCF methods are quite close (within ～ 5%) to those computed using DFT-based LDA-1/2 and TB09 meta-GGA methods. The results suggest that self-consistent semi-empirical methods can be expected to provide similar accuracy in results as that expected from more computationally challenging ab-intio DFT based LDA-1/2 and TB09 meta-GGA methods.
关键词： self-consistent tight binding method,semiconducting carbon nanotubes,electronic structure,first principles calculations
更新于2025-09-16 10:30:52