Singlet fission in chiral carbon nanotubes: Density functional theory based computation

Kryjevski, Andrei; Mihaylov, Deyan; Gifford, Brendan; Kilin, Dmitri

doi:10.1063/1.4992785

Title: Singlet fission in chiral carbon nanotubes: Density functional theory based computation

Journal Article · 19 July 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4992785 · OSTI ID:1497873

^[1]; Mihaylov, Deyan ^[1]; Gifford, Brendan ^[1]; Kilin, Dmitri ^[1]

North Dakota State Univ., Fargo, ND (United States)

Singlet fission (SF) process, where a singlet exciton decays into a pair of spin one exciton states which are in the total spin singlet state, is one of the possible channels for multiple exciton generation (MEG). In chiral single-wall carbon nanotubes (SWCNTs), efficient SF is present within the solar spectrum energy range which is shown by the many-body perturbation theory calculations based on the density functional theory simulations. We calculate SF exciton-to-biexciton decay rates R1→2 and biexciton-to-exciton rates R2→1 in the (6,2), (6,5), (10,5) SWCNTs, and in the (6,2) SWCNT functionalized with Cl atoms. Within the solar energy range, we predict R_1→2~10¹⁴-10¹⁵ s^-1, while biexciton-to-exciton recombination is weak with R_2→1/R_1→2≤10^-2. SF MEG strength in pristine SWCNTs varies strongly with the excitation energy, which is due to highly non-uniform density of states at low energy. However, our results for the (6,2) SWCNT with chlorine atoms adsorbed to the surface suggest that MEG in the chiral SWCNTs can be enhanced by altering the low-energy electronic states via surface functionalization.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1497873

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 3; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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