Theoretical study of pyrene derivatives as high performance organic semiconductor materials

- Various structure modifications for pypene derivative molecules are investigated to reveal structure-mobility relationship.
- The 2D and 3D simulation figures for theoretically demonstrated anisotropic mobility are showed in our article.
- Our study has done a systematic analysis of how various factors can influence the effect of charge transport efficiency.

The pyrene systems are remarkable candidates for organic semiconductor materials. The theoretical investigation on electronic and transport properties of a series of pyrene derivatives has been carried out by quantum mechanics (QM) calculations combined with Marcus-Hush electron transfer theory and density functional theory (DFT). Various structure modifications of 12 different pypene derivative molecules are investigated to reveal structure-mobility relationships of the organic materials, such as introducing different substitution groups in different positions, changing the central core of the molecule by linking different backbone structure. The theoretical calculation results are in good agreement with the experimental results, such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies. The reorganization energies and charge mobility are estimated based on molecule single-crystal structures and incoherent charge-hopping transfer model at 300 K. For designing high performance organic materials, the hole mobility is predicted to reach a high value of 2.95 cm2 V−1 s−1 for compound 2,7-diphenyl-substituted derivative and the largest electron mobility for 4,5-dithienypyrene as 6.24 cm2 V−1 s−1, indicating that pyrene derivatives are promising candidates for organic semiconductors. The 3D simulation mobility figures are calculated step by step. In this study, the charge transport properties largely depend upon the packing mode of organic semiconducting molecules and the structural change of the substituent group. Our calculation results could provide enlightening information on possible methods to increase the charge mobility and the design for organic electronic devices with high-mobility.

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