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Strain induced polymorphism and band structure modulation in low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene single crystal

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Abstract

Organic semiconductors are inherently soft, making it possible to increase their mobilities by strains. Such a unique feature can be exploited directly in flexible electronics for improved device performance. The 2,7-dioctyl[1]benzothieno[3,2-b][1]-benzothiophene derivative, C8-BTBT is one of the best small-molecule hole transport materials. Here, we demonstrated its band structure modulation under strains by combining the non-equilibrium molecular dynamics simulations and first-principles calculations. We found that the C8-BTBT lattice undergoes a transition from monoclinic to triclinic crystal system at the temperature below 160 K. Both shear and uniaxial strains were applied to the low-temperature triclinic phase of C8-BTBT, and polymorphism was identified in the shear process. The band width enhancement is up to 8% under 2% of compressive strain along the x direction, and 14% under 4% of tensile strain along the y direction. The band structure modulation of C8-BTBT can be well related to its herringbone packing motifs, where the edge to face and edge to edge pairs constitute two-dimensional charge transport pathways and their electronic overlaps determine the band widths along the two directions respectively. These findings pave the way for utilizing strains towards improved performance of organic semiconductors on flexible substrates, for example, by bending the substrates.

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Acknowledgments

This work is supported by the National Natural Science Foundation of China (21273124, 21290190, 21290191 and 91333202), the Innovative Research Groups of the National Science Foundation of China (21421064) and the National Basic Research Program of China (2013CB933503 and 2015CB655002). Computational resources are provided by the Tsinghua Supercomputing Center.

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Authors and Affiliations

  1. MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing, 100084, China

    Jianfeng Chen, Wen Shi, Dong Wang & Zhigang Shuai

  2. National Center for Nanoscience and Technology, Beijing, 100190, China

    Yuqian Jiang

  3. Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Science (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    Zhigang Shuai

  4. Collaborative Innovation Center of Chemistry for Energy Materials, Xiamen University, Xiamen, 351005, China

    Zhigang Shuai

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  1. Jianfeng Chen
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  2. Wen Shi
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  4. Dong Wang
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  5. Zhigang Shuai
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Correspondence to Dong Wang or Zhigang Shuai.

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Chen, J., Shi, W., Jiang, Y. et al. Strain induced polymorphism and band structure modulation in low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene single crystal. Sci. China Chem. 60, 275–283 (2017). https://doi.org/10.1007/s11426-016-0240-y

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