Nature of charge carriers in long doped oligothiophenes: The effect of counterions

Journal of Physical Chemistry C

Volumn 112, Issue 22, 2008, Pages 8408-8418

  Zamoshchik, Natalia ^a   Salzner, Ulrike ^b   Bendikov, Michael ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b BILKENT UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

COUNTER-IONS; DICATIONS; OLIGO-THIOPHENE; OLIGOTHIOPHENES;

CHARGE CARRIERS;

EID: 53549096243     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp7111582     Document Type: Article

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69. 19
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79. -.
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89. (51 ) The shortest oligothiophene length at which a bipolaron will become unstable and dissociate into two polarons (a polaron-pair) will depend (and might even strongly depend) on the level of theory used (see Theoretical Methods and the discussion about charge distribution). However, it is clear that the bipolaron will be unstable and will dissociate into two polarons at some oligothiophene length.
90. 25
91. Unsurprisingly, extrapolation of eqs. 1 and 5 to infinite chain lengths results in an energetic degeneracy between the dication vs. two monocations and between divalent vs. two monovalent salts (Figure 5a).
92. Preliminary estimation of solvent effect on the electronic structure of divalent oligothiophene salts was performed using PCM approximation. Inclusion of solvent favor the polaron pair state over the bipolaron state even more strongly compared to gas phase calculations of divalent oligothiophene salts (Zamoshchik, N.; Salzner, U.; Bendikov, M., unpublished).