title: Time-domain ab initio simulation of electron and hole relaxation dynamics in a single-wall semiconducting carbon nanotube.
abstract: The electron and hole relaxation in the (7, 0) zigzag carbon nanotube is simulated in time domain using a surface-hopping Kohn-Sham density functional theory. Following a photoexcitation between the second van Hove singularities, the electrons and holes decay to the Fermi level on characteristic subpicosecond time scales. Surprisingly, despite a lower density of states, the electrons relax faster than the holes. The relaxation is primarily mediated by the high-frequency longitudinal optical (LO) phonons. Hole dynamics are more complex than the electron dynamics: in addition to the LO phonons, holes couple to lower frequency breathing modes and decay over multiple time scales.
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.
authors.forename: Bradley F
authors.initials: BF
authors.lastname: Habenicht
authors.forename: Colleen F
authors.initials: CF
authors.lastname: Craig
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Prezhdo