Ab initio simulations of excited carrier dynamics in carbon nanotubes

Abstract

Combining time-dependent density functional calculations for electrons with molecular dynamics simulations for ions, we investigate the dynamics of excited carriers in a (3,3) carbon nanotube at different temperatures. Following an hv=6.8 eV photoexcitation, the carrier decay is initially dominated by efficient electron-electron scattering. At room temperature, the excitation gap is reduced to nearly half its initial value after ~230 fs, where coupling to phonons starts dominating the decay. We show that the onset point and damping rate in the phonon regime change with initial ion velocities, a manifestation of temperature dependent electron-phonon coupling.

arXiv comment8 pages, 3 figures, 1 EPAPS supplementary file

References in corpus (7)

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Cited by in corpus (8)

• Phonon anharmonicities in graphite and graphene
• Direct observation of optically induced transient structures in graphite using ultrafast electron crystallography
• A time-dependent approach to electron pumping in open quantum systems
• Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
• Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation
• Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
• High-order geometric integrators for representation-free Ehrenfest dynamics
• Ehrenfest dynamics implemented in the all-electron package exciting