Theoretical insights into the 1D‐charge transport properties in a series of hexaazatrinaphthylene‐based discotic molecules. Issue 13 (26th December 2017)

• Record Type: Journal Article
• Authors: An, Beibei; Wen, Keke; Feng, Songyan; Pan, Xiao; Wu, Wenpeng; Guo, Xugeng; Zhang, Jinglai
• Is Part Of: Journal of computational chemistry. Volume 39:Issue 13(2018)
• Page Start: 773
• Page End: 779
• Publication Date: 2017-12-26
• Subjects: charge transport material -- reorganization energy -- drift mobility -- density functional theory; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25152
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : Discotic liquid crystal (DLC) materials have attracted considerable attention mainly due to their high charge carrier mobilities in quasi‐one‐dimensional columns. In this article, five hexaazatrinaphthylene‐based DLC molecules were investigated theoretically, and their frontier molecular orbital energy levels, crystal structures, and electron/hole drift mobilities were calculated by combination of density functional theory (DFT) and semiclassical Marcus charge transfer theory. The systems studied in this work include three experimentally reported molecules (1, 2, and3 ) and two theoretically designed molecules (4 and5 ). Compared with the1 –3 compounds, 4 and5 have three more extended benzene rings in the π‐conjugated core. The present results show that the orders of the frontier molecular orbital energy levels and electron drift mobilities agree very well with the experiment. For4 and5, the electron/hole reorganization energies are lower than those of compounds1 –3 . Furthermore, the calculated electron/hole transfer integral of5 is the largest among all the five systems, leading to the highest electron and hole mobilities. In addition, the hydrophobicity and solubility were also evaluated by DFT, indicating that compound5 has good hydrophobicity and good solubility in trichloromethane. As a result, it is expected that compound5 can be a potential charge transport material in electronic and optoelectronic devices. © 2017 Wiley Periodicals, Inc. Abstract : Calculations reveal that molecule5 has good hydrophobicity and solubility in trichloromethane, which is expected to be a potential charge transport material in electronic and optoelectronic devices.