Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes.

ABSTRACT: Single-walled carbon nanotubes (SWCNTs) with organic sp² or sp³ hybridization defects allow the robust tunability of many optoelectronic properties in these topologically interesting quasi-one-dimensional materials. Recent resonant Raman experiments have illuminated new features in the intermediate-frequency region upon functionalization that change with the degree of functionalization as well as with interactions between defect sites. In this Letter, we report ab initio simulated near-resonant Raman spectroscopy results for pristine and chemically functionalized SWCNT models and find new features concomitant with experimental observations. We are able to assign the character of these features by varying the frequency of the external Raman laser frequency near

SUBMITTER: Weight BM 

PROVIDER: S-EPMC9923748 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature