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A family of N-heteropentacenes acted as promising candidates for organic semiconductor materials is of immense interest. It should be attributed to the following reasons that (1) the positions, numbers and valence-states of N atom in N-heteropentacenes can effectively tune their electronic structure, stability, solubility, and molecular stacking; (2) diverse intermolecular interaction and π-stacking...
By employing the Marcus electron transfer theory coupled with two-state model, the Brownian diffusion assumption and density functional theory (DFT), we have investigated the charge injection and transport properties for three types of the cyclic oligothiophenes (A, B and C in Fig. 1), and their corresponding linear molecules (linear-A, linear-B and linear-C in Fig. 1). By indentifying 13 distinct...
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