Citation: Xueying Lu, Yajing Sun, Zhicheng Zhang, Zhigang Shuai, Wenping Hu. Simultaneous studies of pressure effect on charge transport and photophysical properties in organic semiconductors: A theoretical investigation[J]. Chinese Chemical Letters, ;2021, 32(3): 1233-1236. doi: 10.1016/j.cclet.2020.08.028 shu

Simultaneous studies of pressure effect on charge transport and photophysical properties in organic semiconductors: A theoretical investigation

Xueying Lu ^a ,
Yajing Sun ^{a, *,} ,
Zhicheng Zhang ^a ,
Zhigang Shuai ^b ,
Wenping Hu ^{a, *,}

a.
Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China
b.
MOE Key Laboratory of Organic Optoelectronics and, Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China

syj19@tju.edu.cn

huwp@tju.edu.cn

Received Date: 15 July 2020
Revised Date: 31 July 2020
Accepted Date: 17 August 2020
Available Online: 19 August 2020

Figures(4)

High-mobility and strong luminescent materials are essential as an important component of organic photodiodes, having received extensive attention in the field of organic optoelectronics. Beyond the conventional chemical synthesis of new molecules, pressure technology, as a flexible and efficient method, can tune the electronic and optical properties reversibly. However, the mechanism in organic materials has not been systematically revealed. Here, we theoretically predicted the pressure-depended luminescence and charge transport properties of high-performance organic optoelectronic semiconductors, 2, 6-diphenylanthracene (DPA), by first-principle and multi-scale theoretical calculation methods. The dispersion-corrected density functional theory (DFT-D) and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to get the electronic structures and vibration properties under pressure. Furthermore, the charge transport and luminescence properties were calculated with the quantum tunneling method and thermal vibration correlation function. We found that the pressure could significantly improve the charge transport performance of the DPA single crystal. When the applied pressure increased to 1.86GPa, the hole mobility could be doubled. At the same time, due to the weak exciton coupling effect and the rigid flat structure, there is neither fluorescence quenching nor obvious emission enhancement phenomenon. The DPA single crystal possesses a slightly higher fluorescence quantum yield ~ 0.47 under pressure. Our work systematically explored the pressure-dependence photoelectric properties and explained the inside mechanism. Also, we proposed that the external pressure would be an effective way to improve the photoelectric performance of organic semiconductors.
- Pressure effect,
- Organic semiconductors,
- Charge transport properties,
- Fluorescence quantum yield,
- Density functional theory,
- Multi-scale theoretical calculation
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