A theoretical study of charge-transport parameters for a hydrogen-bonded organic semiconductor: the indigo and s-indaceno [1,2-b:5,6-b '] dithiophene-4,9-dione derivatives

作者：Wei, Hui-Ling; Shi, Ya-Rui; Liu, Yu-Fang^*

来源：Semiconductor Science and Technology, 2016, 31(6): 065016.

DOI：10.1088/0268-1242/31/6/065016

• ambipolar organic semiconductor
• hydrogen bonding
• charge mobility
• charge transfer
• density functional theory

The properties of synthesized ambipolar organic semiconductor (OSC) materials, containing hydrogen bonding, i.e. the 6,6'-dibromoindigo and the three s-indaceno [1, 2-b:5, 6-b'] dithiophene-4,9-dione derivatives, have been systematically studied using a density functional theory. The hydrogen bonding formed between the interlayer molecules, though it does not affect the charge mobility in the same layer, influences the interorbital overlapping of HOMO and LUMO states between the layers, and influences the charge mobility directly. In addition, the hydrogen bonding between the layers may reinforce the pi-pi stacking and make the center-to-center distance closer, which indirectly enhances charge mobility, and can turn a monopole OSC into an ambipolar one.

• 出版日期2016-6
• 单位河南师范大学