scholarly journals Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Author(s):  
J. Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  
2021 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  

The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.<br>


2021 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Kun-Han Lin ◽  
Raimon Fabregat ◽  
Iwona Swiderska ◽  
Hélène Wu ◽  
...  

The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.<br>


2014 ◽  
Vol 11 ◽  
pp. 489-494
Author(s):  
Emanuela Nan

In the recent years that the interconnection of the production, distribution and use of energy cannot be considered unconnected to the materials and information chains. A global solution to the problem of energy supply has to be looked for in a new approach taking into account all these factors in dependence of the local resources and characteristics (geographic, urban, cultural etc) of the territories. In areas such as the Mediterranean, where the ability to tap into the huge renewable and clean energy resources, are confronted with the reality of contexts secularly layered and saturated, in which, as perhaps nowhere else, landscapes and scenery of quality and value environmental and town are mixed and interwoven with situations of degradation, worthlessness and abandonment, the reorganization energy is, in this sense, an incredible opportunity to rethink and relaunch.


1997 ◽  
Vol 101 (5) ◽  
pp. 825-836 ◽  
Author(s):  
Ingo Muegge ◽  
Phoebe X. Qi ◽  
A. Joshua Wand ◽  
Zhen T. Chu ◽  
Arieh Warshel

2009 ◽  
Vol 13 (10) ◽  
pp. 1034-1039 ◽  
Author(s):  
Wolfgang Seitz ◽  
Axel Kahnt ◽  
Dirk M. Guldi ◽  
Tomas Torres

Fullerenes and phthalocyanines are ideally suited for devising integrated, multi-component model systems to transmit and process solar energy. Implementation of C 60 as a three-dimensional electron acceptor bears great promises on account of its small reorganization energy in electron transfer reactions and has exerted a noteworthy impact on the improvement of light-induced charge separation. This mini-review describes how the specific composition of phthalocyanines chromophores associated with C 60 – yielding artificial light-harvesting antenna and reaction center mimics – have been elegantly utilized to tune the electronic couplings between donor and acceptor sites. Specifically, the effects that these parameters have on the rate, yield and lifetime of the energetic charge-separated states are considered.


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