An efficient strategy for designing ambipolar organic semiconductor material: Introducing dehydrogenated phosphorus atoms into pentacene core

作者：Tang, Xiao-Dan^*

来源：Chemical Physics Letters, 2017, 684: 402-408.

DOI：10.1016/j.cplett.2017.07.026

• Phosphapentacene derivatives
• Hopping and band model
• Crystal structure prediction
• Charge transport property
• Ambipolar organic semiconductor material

The charge transport properties of phosphapentacene (P-PEN) derivatives were systematically explored by theoretical calculation. The dehydrogenated P-PENs have reasonable frontier molecular orbital energy levels to facilitate both electron and hole injection. The reduced reorganization energies of dehydrogenated P-PENs could be intimately connected to the bonding nature of phosphorus atoms. From the idea of homology modeling, the crystal structure of TIPSE-4P-2p is constructed and fully optimized. Fascinatingly, TIPSE-4P-2p shows the intrinsic property of ambipolar transport in both hopping and band models. Thus, introducing dehydrogenated phosphorus atoms into pentacene core could be an efficient strategy for designing ambipolar material.

• 出版日期2017-9-16
• 单位吉林大学; 东北师范大学