Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

doi:10.1063/1.4997048

Title: Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

Journal Article · 20 October 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4997048 · OSTI ID:1497879

^[1]; Mihaylov, Deyan ^[1]; Kilina, Svetlana ^[1]; Kilin, Dmitri ^[1]

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

We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2Eg energy threshold and with QE reaching ~1.6 at about 3Eg, where Eg is the electronic gap.

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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:: 1497879

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 15; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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