Ambipolar Charge Transport of PCNTC-O and PCNTC-R Cocrystals Obtained Under 1:2 and 1:1 Ratios of Donor and Acceptor

Abstract

The efficiency of microelectronic devices depends greatly on the charge transport performance of organic semiconductors. The purpose of this work is to analyze the effect of donor-acceptor (D-A) cocrystals on the charge transport characteristics of organic semiconductors using the Marcus theory of electron transfer combined with kinetic Monte Carlo simulations. For two different cocrystals, sesquikis (benzene-1,2,4,5-tetracarbonitrile) 2-(1,3-benzothiazol-2-yl)-3-(pyren-1-yl)prop-2-eneni-trile(PCNTC-O) and ben-zene-1,2,4,5-tetracarbonitrile 2-(1,3-benzothiazol-2-yl)-3-(pyren-1-yl)pr-op-2-enenitrile(PCNTC-R) cocrystals, were investigated using 2-(benzo[d]-thiazol-2-yl)-3-(pyren-1-yl)acrylonitrile (Py-BZTCN) as the donor and 1,2,4,5-tetracyanobenzene (TCNB) as the acceptor mixed at 1:2 and 1:1 ratios, respectively. According to our calculations, PCNTC-O and PCNTC-R both exhibit bipolar charge transport behaviour with mobilities electron/hole attaining 0.0104/0.1252 and 0.0241/0.0598 cm2/Vs, respectively.