Theoretical investigations on charge transport properties of tetrabenzo[a,d,j,m]coronene derivatives using different density functional theory functionals (B3LYP, M06-2X, and wB97XD)

Abstract

Charge transport rate is one of the key parameters determining the performance of organic electronic devices. Based on density functional theory, exchange-correlation functionals which adequately account for non-covalent interactions, such as M06-2X and wB97XD, should significantly improve the accuracy of charge transport rate calculations for large systems with non-covalent interactions. In this work, the B3LYP hybrid functional, the variant hybrid functional M06-2X, and the long-range-corrected wB97XD functional were used to perform geometry optimizations and charge transport rate calculations on 11 variants of tetrabenzo[ a,d,j,m]coronene, including tetrabenzo[ a,d,j,m]coronene itself and its tetra-substituted and octa-substituted derivatives. Our results indicate that the molecular geometries of these benzocoronene semiconductors are large quasi-planar conjugated π systems, and the incorporation of different substituents significantly affects their frontier molecular orbitals. The hole carrier mobility ( µ+) and electron carrier mobility ( µ−) of the methoxy-substituted derivatives (TBC(OCH3)4 and TBC(OCH3)8) were relatively low. The results of the tetrabenzo[ a,d,j,m]coronene molecules studied were consistent with using the aforementioned M06-2X, wB97XD, and B3LYP methods. We found that the octa-substituted derivatives (TBCF8, TBCCl8, TBC(CH3)8, and TBC(CN)8) could be used as p-type organic semiconductor materials.

Wetting vs Droplet Aggregation: A Broadband Rotational Spectroscopic Study of 3‐Methylcatechol⋅⋅⋅Water Clusters

“…The authors have cited additional references within the Supporting Information. [32][33][34][35][36][37][38][39][40][41][42][43][44][45]…”

Adsorption of Choline Phenylalanilate on Polyaromatic Hydrocarbon-Shaped Graphene and Reaction Mechanism with CO2: A Computational Study

“…The good reliability of such a functional in describing extended π-conjugated systems and taking into account noncovalent interactions (NCIs) has been discussed in previous investigations. 68 The liquid environment has been simulated by PCM with the parameters of acetonitrile, which has a dielectric constant of 35, slightly higher than that of AA-based ILs 69,70 to consider the fact that water is frequently introduced into ILs to lower their viscosity and expand their potential applications. Anyway, additional calculations were carried out by varying the dielectric constant within the range 15−40; however, its value does not critically affect some important aspects of the intermolecular interactions, as shown in Table S1.…”

“…The structure of the l -phenylalanilate anion [Phe], choline cation [Ch], and their ion pair [Ch]­[Phe] has been investigated by DFT calculations using the hybrid ωB97X-D functional, which includes long-range exchange correction (denoted by X) as well as semiclassical London-dispersion correction (indicated by suffix-D) employing the standard 6-311G++(d,p) basis set. The good reliability of such a functional in describing extended π-conjugated systems and taking into account noncovalent interactions (NCIs) has been discussed in previous investigations . The liquid environment has been simulated by PCM with the parameters of acetonitrile, which has a dielectric constant of 35, slightly higher than that of AA-based ILs , to consider the fact that water is frequently introduced into ILs to lower their viscosity and expand their potential applications.…”

Electronic and optical properties of chemically modified 2D GaAs nanoribbons

“…The structure optimization, electronic, and optical properties are investigated using density functional theory (DFT) 26 , 37 , 49 – 55 calculations as implemented in Gaussian 16 56 , 57 . The considered functional is the long-range-corrected WB97XD that yields improved accuracy for non-covalent interactions 58 , 59 . We also consider the LANL2DZ basis set 60 that gives acceptable results accuracy at moderate computational power 61 , 62 .…”