NDLI: Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives

Content Provider	Springer Nature Link
Author	Zhao, Caibin Ge, Hongguang Yin, Shiwei Wang, Wenliang
Copyright Year	2014
Abstract	Exploring and synthesizing new simple n-channel organic semiconductor materials with large electron mobility and high air stability have remained a major challenge and hot issue in the field of organic electronics. In the current work, the electron transport properties of four novel nitrogen-rich pentacene derivatives (PBD1, PBD2, PBD3, and PBD4) with two cyano groups as potential n-channel OFET materials have been investigated at the molecular and crystal levels by means of density functional theory (DFT) calculations coupled with the prediction of crystal structures and the incoherent charge-hopping model. Calculations reveal that the studied compounds, which possess low-lying frontier molecular energy levels, large ionization potentials and electron affinities, are very stable exposed to air. Based on predicted crystal structures, the average electron mobility at room temperature (T = 300 K) for PBD1, PBD2, PBD3, and PBD4 is predicted to be as high as 0.950, 0.558, 0.518, and 1.052 cm2·V−1·s−1, which indicate that these four compounds are more than likely to be promising candidates as n-type OFET materials under favorable device conditions. However, this claim needs experimental verification. In addition, the angular-dependent simulation for electron mobility shows that the electron transport is remarkably anisotropic in these molecular crystals and the maximum μ e appears along the crystal axis direction since molecules along this direction exhibit the close face-to-face stacking arrangement with short interplanar distances (~3.6-4.0 Å), which induces large electronic couplings.
Starting Page	1
Ending Page	11
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-03-16
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Crystal structure prediction Density functional theory (DFT) Electron transport Nitrogen-rich Pentacene Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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