Unraveling two distinct polymorph transition mechanisms in one n-type single crystal for dynamic electronics

Daniel William Davies, Bumjoon Seo, Sang Kyu Park, Stephen B. Shiring, Hyunjoong Chung, Prapti Kafle, Dafei Yuan, Joseph W. Strzalka, Ralph Weber, Xiaozhang Zhu, Brett M. Savoie () and Ying Diao ()
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Daniel William Davies: University of Illinois at Urbana-Champaign
Bumjoon Seo: Purdue University
Sang Kyu Park: University of Illinois at Urbana-Champaign
Stephen B. Shiring: Purdue University
Hyunjoong Chung: University of Illinois at Urbana-Champaign
Prapti Kafle: University of Illinois at Urbana-Champaign
Dafei Yuan: Institute of Chemistry, Chinese Academy of Sciences
Joseph W. Strzalka: Argonne National Laboratory
Ralph Weber: Bruker BioSpin Corp.
Xiaozhang Zhu: Institute of Chemistry, Chinese Academy of Sciences
Brett M. Savoie: Purdue University
Ying Diao: University of Illinois at Urbana-Champaign

Nature Communications, 2023, vol. 14, issue 1, 1-14

Abstract: Abstract Cooperativity is used by living systems to circumvent energetic and entropic barriers to yield highly efficient molecular processes. Cooperative structural transitions involve the concerted displacement of molecules in a crystalline material, as opposed to typical molecule-by-molecule nucleation and growth mechanisms which often break single crystallinity. Cooperative transitions have acquired much attention for low transition barriers, ultrafast kinetics, and structural reversibility. However, cooperative transitions are rare in molecular crystals and their origin is poorly understood. Crystals of 2-dimensional quinoidal terthiophene (2DQTT-o-B), a high-performance n-type organic semiconductor, demonstrate two distinct thermally activated phase transitions following these mechanisms. Here we show reorientation of the alkyl side chains triggers cooperative behavior, tilting the molecules like dominos. Whereas, nucleation and growth transition is coincident with increasing alkyl chain disorder and driven by forming a biradical state. We establish alkyl chain engineering as integral to rationally controlling these polymorphic behaviors for novel electronic applications.

Date: 2023
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DOI: 10.1038/s41467-023-36871-9

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