Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives》.pdf

Organic Electronics 24 (2015) 12–25 Contents lists available at ScienceDirect Organic Electronics journal homepage: www.else /locate/orgel Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives Shou-Feng Zhang, Xian-Kai Chen, Jian-Xun Fan, Ai-Min Ren ⇑ International Joint Research Laboratory of Nano-Micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, China a r t i c l e i n f o a b s t r a c t Article history: Indigoids have received much attention as the candidates of sustainable ambipolar organic semiconduc- Received 16 March 2015 tor. However, the low charge carrier mobilities extremely limit their practical applications. Therefore, Received in revised form 14 May 2015 in-depth understanding of their electronic-structure properties and rational molecular modifications Accepted 14 May 2015 are urgently required. Here, we propose a promising strategy to design ambipolar organic semiconduc- Available online 15 May 2015 tors based on indigo fragments. Moreover, we predicted the organic crystal structures by evolutionary algorithm combined with DFT-D method. Charge transport properties have been significantly improved Keywords: for the designed molecules, such as narrower energy gaps, higher electron affinity, larger transfer inte- Environmentally friendly or