We report the characterization of a series of novel phosphinidene-stabilized (P-stabilized) boryl cation radicals, which the phosphinidene and boryl are stabilised by iPrNHC (iPrNHC=[:C{N(iPr)C(H)}2]), and the P-stabilized boryl (P→B) moieties...
Our research has been conducted on the charge transport properties of the single-crystal DPTTA and the cocrystal DPTTA-F4TCNQ using the density functional theory coupled with incoherent charge-hopping model. Charge mobility is primarily considered from the combination of reorganization energy and charge transfer integral, which are important parameters in model of the charge-hopping model. The reorganization energy of DPTTA in both single-crystal and cocrystal forms exhibits similar values. Consistent with the properties of super-exchange coupling and direct coupling when under the same type of coupling mechanism, it decreases with increasing distance from the core molecule. We conclude this section by using kinetic Monte Carlo combined with Einstein's equation to derive the charge mobility, and find it to be consistent with the theoretical analysis. In our study, we propose corresponding theoretical guidelines for the rational realization of the ambipolarity of D-A complexes, hoping to contribute to the understanding and rational design of the basic mechanism of D-A complexes.
Our research has been conducted on the charge transport properties of the single-crystal DPTTA and the cocrystal DPTTA-F4TCNQ using the density functional theory coupled with incoherent charge-hopping model. Charge mobility is primarily considered from the combination of reorganization energy and charge transfer integral, which are important parameters in model of the charge-hopping model. The reorganization energy of DPTTA in both single-crystal and cocrystal forms exhibits similar values. Consistent with the properties of super-exchange coupling and direct coupling when under the same type of coupling mechanism, it decreases with increasing distance from the core molecule. We conclude this section by using kinetic Monte Carlo combined with Einstein's equation to derive the charge mobility, and find it to be consistent with the theoretical analysis. In our study, we propose corresponding theoretical guidelines for the rational realization of the ambipolarity of D-A complexes, hoping to contribute to the understanding and rational design of the basic mechanism of D-A complexes.
The charge transfer properties of organic molecular semiconductors are closely related to the accumulation of molecular crystals. Based on quantum nuclear tunneling model, the effect of polymorphs on the charge transport properties of binary charge-transfer complexes composed of perylene and 4,8-bis(dicyandiylidene)-4,8- dihydrobenzo[1,2-b:4,5-b']-dithiophene (DTTCNQ). Analysis of the reorganization energy of molecular crystals using the four-point (4P) method. Perylene was analyzed using the normal mode (NM) method, and the middle frequency around 1500 cm-1 made the largest contribution to the reorganization energy, followed by the low frequency in the neighborhood of 500 cm-1. In the α-phase crystal, the maximum anisotropic mobility of the hole and electron are in the xy and xz directions, respectively, and those in the β-phase crystal are in the xy and yz directions, and anisotropic mobility are closely related to the transfer integrals. The α-phase crystal is more stable than the β-phase as a ambipolar material. The polymorphism of perylene-DTTCNQ crystals gives rise to different molecular stacking in the α- and β-phases, resulting in a large difference in the charge transport properties of the α- and β-phases.
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.
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