Collective Effect of Color-Centers on Chiroptical Response of Carbon Nanotubes

Abstract The incorporation of color centers into carbon nanotubes (CNTs) offers a promising strategy to modulate their optical activity, particularly by tuning emission energies and enhancing photoluminescence efficiency. Here, our computational study aims to investigate the effects of covalent defect ensembles on the chiroptical response of CNTs. Our results suggest that the collective behavior of defects leads to emergent chiroptical effects that go beyond simple additive contributions. The spatial distribution, helicity, density, and symmetry-breaking characteristics of the defect configurations can cooperatively amplify (or in some cases suppress) circular dichroism and optical rotation. These trends may be rationalized by analyzing interactions between multiple color centers that may induce specific delocalized chiral exciton states or modify selection rules, resulting in tunable chiroptical signals. Understanding these collective effects is essential for designing CNT-based chiral optoelectronic and quantum devices and for spectroscopically probing symmetry-breaking phenomena at the nanoscale.