Ab initio simulations of excited carrier dynamics in carbon nanotubes

Details Ab initio simulations of excited carrier dynamics in carbon nanotubes Ab initio simulations of excited carrier dynamics in carbon nanotubes

2006-08-26

arxiv.org/abs/cond-mat/0608580v1

Physical Review Letters 97, 126104 (2006)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

8 pages, 3 figures, 1 EPAPS supplementary file

Scientific paper

10.1103/PhysRevLett.97.126104

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.

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