Resumen
Using ab initio calculations, we study the optical absorption of a free-base tetraphenylporphyrin (TPP) noncovalently attached onto a (6,5) semiconducting carbon nanotube (CNT). The optical properties of the CNT-TPP assembly were obtained through the imaginary part of the dielectric function in the linear optical response, whereas the light-harvesting efficiency is estimated through adsorbed and delivered irradiance calculations on a CNT-TPP thin film. Our results suggest that the maximum efficiency could reach 40 for a 100 nm thick film, stabilizing in this value for thicker films. We also found a strong dipole-dipole interaction at the CNT-TPP interface not observed on achiral CNTs, suggesting that the high efficiency in the excitation energy transfer measured in this assembly would be originated in a resonance transfer process induced by the CNT chirality.
| Idioma original | English |
|---|---|
| Número de artículo | 174305 |
| Publicación | Journal of Applied Physics |
| Volumen | 113 |
| N.º | 17 |
| DOI | |
| Estado | Published - 7 may 2013 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
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Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin : Density functional theory calculations. / Correa, J. D.; Orellana, W.
En: Journal of Applied Physics, Vol. 113, N.º 17, 174305, 07.05.2013.Resultado de la investigación: Article
TY - JOUR
T1 - Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin
T2 - Density functional theory calculations
AU - Correa, J. D.
AU - Orellana, W.
PY - 2013/5/7
Y1 - 2013/5/7
N2 - Using ab initio calculations, we study the optical absorption of a free-base tetraphenylporphyrin (TPP) noncovalently attached onto a (6,5) semiconducting carbon nanotube (CNT). The optical properties of the CNT-TPP assembly were obtained through the imaginary part of the dielectric function in the linear optical response, whereas the light-harvesting efficiency is estimated through adsorbed and delivered irradiance calculations on a CNT-TPP thin film. Our results suggest that the maximum efficiency could reach 40 for a 100 nm thick film, stabilizing in this value for thicker films. We also found a strong dipole-dipole interaction at the CNT-TPP interface not observed on achiral CNTs, suggesting that the high efficiency in the excitation energy transfer measured in this assembly would be originated in a resonance transfer process induced by the CNT chirality.
AB - Using ab initio calculations, we study the optical absorption of a free-base tetraphenylporphyrin (TPP) noncovalently attached onto a (6,5) semiconducting carbon nanotube (CNT). The optical properties of the CNT-TPP assembly were obtained through the imaginary part of the dielectric function in the linear optical response, whereas the light-harvesting efficiency is estimated through adsorbed and delivered irradiance calculations on a CNT-TPP thin film. Our results suggest that the maximum efficiency could reach 40 for a 100 nm thick film, stabilizing in this value for thicker films. We also found a strong dipole-dipole interaction at the CNT-TPP interface not observed on achiral CNTs, suggesting that the high efficiency in the excitation energy transfer measured in this assembly would be originated in a resonance transfer process induced by the CNT chirality.
UR - http://www.scopus.com/inward/record.url?scp=84877772722&partnerID=8YFLogxK
U2 - 10.1063/1.4803687
DO - 10.1063/1.4803687
M3 - Article
AN - SCOPUS:84877772722
VL - 113
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 17
M1 - 174305
ER -