Different electronic and charge-transport properties of four Organic semiconductors Tetraazaperopyrenes derivatives

作者：Shi, Yarui; Wei, Huiling; Liu, Yufang^*

来源：Journal of Molecular Structure, 2015, 1083: 65-71.

DOI：10.1016/j.molstruc.2014.11.037

• Organic semiconductor
• Electron mobilitie
• Tetraazaperopyrenes derivative

Tetraazaperopyrenes (TAPPs) derivatives are high-performance n-type organic semiconductor material families with the remarkable long-term stabilities. The charge carrier mobilities in TAPPs derivatives crystals were calculated by the density functional theory (DFT) method combined with the Marcus-Hush electron-transfer theory. The existence of considerable C-H...F-C bonding defines the conformation of the molecular structure and contributes to its stability. We illustrated how it is possible to control the electronic and charge-transport parameters of TAPPs derivatives as a function of the positions, a type of the substituents. It is found that the core substitution of TAPPs has a drastic influence on the charge-transport mobilities. The maximum electron mobility value of the core-brominated 2,9-bis(perfluoroalkyl)-substituted TAPPs is 0.521 cm(2) V-1 s(-1), which appear in the orientation angle 95 degrees and 275 degrees. The results demonstrate that the TAPPs with bromine substituents in ortho positions exhibit the best charge-transfer efficiency among the four different TAPP derivatives.

• 出版日期2015-3-5
• 单位河南师范大学