Mixed Stack Organic Semiconductors: The Anomalous Case of the BTBT-TCNQFx Series,Crystal Growth & Design

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Mixed Stack Organic Semiconductors: The Anomalous Case of the BTBT-TCNQFx Series
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2017-10-31 00:00:00 , DOI: 10.1021/acs.cgd.7b00852
Nicola Castagnetti ₁ , Alberto Girlando ₁ , Matteo Masino ₁ , Corrado Rizzoli ₁ , Concepció Rovira ₂

Affiliation

We present a detailed characterization of three mixed stack organic semiconductors, where benzothieno-benzothiophene electron donor is associated with fluorine-substituted TCNQ of increasing electron affinity. BTBT-TCNQ and BTBT-TCNQF₂ are isomorphous, whereas the three-dimensional packing of BTBT-TCNQF₄ is different. Rather surprisingly, we found that the degree of charge transfer is almost constant along the series, at variance with what has been found in analogous cocrystal series in which TCNQF_x are involved. We explain this finding in terms of the Madelung energy resulting from interstack packing of the cocrystals, and of the fact that both the HOMO and HOMO–1 of BTBT are involved in the charge transfer mechanism. We also propose that the difference in interstack packing resulting from increasing F substitution is a consequence of electrostatic interactions.

中文翻译：

混合堆叠有机半导体：BTBT-TCNQF _x系列的异常情况

我们提出了三个混合堆栈有机半导体的详细的表征，其中苯并噻吩并-苯并噻吩电子供体与电子亲和力增加的氟取代的TCNQ有关。BTBT-TCNQ和BTBT-TCNQF ₂是同构的，而BTBT-TCNQF ₄的三维包装是不同的。出乎意料的是，我们发现沿该系列的电荷转移程度几乎是恒定的，这与其中TCNQF _x参与其中。我们用共晶叠层堆积产生的马德隆能量以及BTBT的HOMO和HOMO-1都参与电荷转移机制这一事实来解释这一发现。我们还提出，由增加的F取代导致的堆栈间堆积的差异是静电相互作用的结果。

更新日期：2017-11-01

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