Real-time Ab initio simulations of excited carrier dynamics in carbon nanotubes

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 hν=6.8  eV photoexcitation, the carrier decay is initially dominated...

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Detalles Bibliográficos
Autores: Miyamoto, Yoshiyuki, Rubio, Angel, Tománek, David
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2006
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/97923
Acceso en línea:http://hdl.handle.net/10261/97923
Access Level:acceso abierto
Descripción
Sumario: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 hν=6.8  eV photoexcitation, the carrier decay is initially dominated by efficient coupling to electronic degrees of freedom. At room temperature, the excitation gap is reduced to nearly half its initial value after ∼230  fs, where coupling to ionic motion 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 coupling between electronic and ionic degrees of freedom.

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