We calculate from first-principles the optical spectrum of a (4,2) single-wall carbon nanotube including quasi-particle corrections and excitonic effects. We expand every quantity on a special basis sets which completely exploits the symmetries of the nanotube, allowing calculations for tubes with a long unit cell. The results indicate that the excitonic effects are crucial and a strong peak in the absorption spectrum is predicted at 2.2 eV This value is compared with experimental results, with excellent agreement.
A symmetrized-basis approach to excitons in carbon nanotubes / G., Bussi; E., Chang; Ruini, Alice; Molinari, Elisa. - ELETTRONICO. - 772:(2005), pp. 1025-1026. (Intervento presentato al convegno PHYSICS OF SEMICONDUCTORS: 27th International Conference on the Physics of Semiconductors, ICPS-27 tenutosi a Flagstaff, AZ, usa nel 26-30 Luglio 2004) [10.1063/1.1994460].
A symmetrized-basis approach to excitons in carbon nanotubes
RUINI, Alice;MOLINARI, Elisa
2005
Abstract
We calculate from first-principles the optical spectrum of a (4,2) single-wall carbon nanotube including quasi-particle corrections and excitonic effects. We expand every quantity on a special basis sets which completely exploits the symmetries of the nanotube, allowing calculations for tubes with a long unit cell. The results indicate that the excitonic effects are crucial and a strong peak in the absorption spectrum is predicted at 2.2 eV This value is compared with experimental results, with excellent agreement.
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