Experimental investigation and theoretical calculation of molecular architectures on carbazole for photovoltaics
Journal of Physical Chemistry C, ISSN: 1932-7447, Vol: 117, Issue: 19, Page: 9581-9589
2013
- 14Citations
- 17Captures
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Article Description
A new conjugated polymer containing 6H-phenanthro[1,10,9,8-cdefg]carbazole (PC) and 4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT) units, so-called PPCDTBT, is synthesized based on the further modification of carbazole moieties for poly[N-9″-hepta-decanyl-2,7-carbazole-alt-5,5-(4′,7′-di-2- thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT). The resulting polymer exhibits a narrow band gap with 1.77 eV, resulting from the broader conjugation, while maintaining a low-lying HOMO energy level. The polymer geometry is severely transformed by the large fused block phenanthrocarbazole (PC). Through the density functional theory and time-dependent density functional theory calculations at the B3LYP/6-31G(d,p) level on the polymer dimer models, a big torsion angle is the main reason for breaking the backbone coplanarity and, consequently, the conjugation and organization. Moreover, a different transition from the HOMO-2 orbital is responsible for the absorption shoulder at a short wavelength. After ordinary optimization, the best power conversion efficiency of 2.3% is achieved with a preferable V of 0.80 V and J of 7.9 mA/cm. Additionally, for holding extended conjugation from the fused carbazole-like unit and suppressing the strong torsion, naphthocarbazole (NC) and the counterpart alternative polymer of NC and DTBT (PNCDTBT) are proposed and simulated, which would be more planar for better intra- and intermolecular interactions. © 2013 American Chemical Society.
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