title: Brightening of the lowest exciton in carbon nanotubes via chemical functionalization.
abstract: Using time-dependent density functional theory, we found that chemical functionalization at low concentrations of single-walled carbon nanotubes (SWNTs) locally alters the π-conjugated network of the nanotube surface and leads to a spatial confinement of the electronically excited wave functions. Depending on the adsorbant positions, the chemisorption significantly modifies the optical selection rules. Our modeling suggests that photoluminescent efficiency of semiconducting SWNT materials can be controlled by selective chemical functionalization.
authors.affiliation: Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, USA.
authors.forename: Svetlana
authors.initials: S
authors.lastname: Kilina
authors.forename: Jessica
authors.initials: J
authors.lastname: Ramirez
authors.forename: Sergei
authors.initials: S
authors.lastname: Tretiak