[1]Benzothieno[3,2-b][1]benzothiophene 衍生物的三维各向异性载流子迁移率和结构-性质关系：理论研究,ACS Applied Electronic Materials

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[1]Benzothieno[3,2-b][1]benzothiophene 衍生物的三维各向异性载流子迁移率和结构-性质关系：理论研究
ACS Applied Electronic Materials ( IF 4.3 ) Pub Date : 2023-04-26 , DOI: 10.1021/acsaelm.3c00382
Jin-Dou Huang _{1,

2} , Shuo Chai ₃ , Feng Lin ₁ , Huipeng Ma ₄

Affiliation

通过 Marcus 电子转移理论结合电荷载流子扩散过程的随机游走技术，我们模拟了 [1]benzothieno[3,2- b ][1]的空穴和电子迁移率的三维 (3D) 分布]苯并噻吩 ( BTBT ) 及其衍生物。我们预测的迁移率范围与BTBT的测量场效应迁移率非常吻合衍生品。我们进一步分析了所研究化合物的电荷转移迁移率各向异性，确定了相对于晶轴的最佳导电沟道方向，为协助场效应晶体管（FET）的性能优化提供了可靠的参考。此外，我们详细分析了不同取代基对BTBT的重组能、电离能、电子亲和力、前沿分子轨道电荷分布和固态堆积图案的影响。发现随着噻吩环的融合，电荷注入的重组能和能垒有效降低。然而， BTBT的人字形包装在本地站点转换为 π 堆叠；结果，BTBT的空穴和电子迁移率略有下降。相比之下，将吸电子 - COPh _F连接到BTBT不仅显着增加了电子亲和力，而且增加了电子耦合并降低了与电子转移相关的重组能量。它为设计 n 型或双极性有机半导体材料提供了一种有前途的方法。

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Three-Dimensional Anisotropic Carrier Mobility and Structure–Property Relationships for [1]Benzothieno[3,2-b][1]benzothiophene Derivatives: A Theoretical Study

Through the Marcus electron-transfer theory combined with the random walk technique for the charge-carrier diffusion process, we simulated the three-dimensional (3D) distributions of hole and electron mobilities for [1]benzothieno[3,2-b][1]benzothiophene (BTBT) and its derivatives. Our predicted mobility ranges agree well with the measured field-effect mobility of the BTBT derivatives. We further analyzed the charge-transfer mobility anisotropy of the studied compounds, and the optimum conducting-channel direction relative to the crystal axis was determined, which provides a reliable reference to assist in the performance optimization of field-effect transistors (FETs). Moreover, we analyzed in detail the influences of different substituents on the reorganization energies, ionization energies, electron affinities, frontier molecular orbital charge distributions, and solid-state packing motifs of the BTBT. It was found that the reorganization energies and energy barrier of charge injection effectively decreased with the fusion of the thiophene ring. However, the herringbone packing of BTBT is transformed to π stacking at a local site; as a result, the hole and electron mobilities of BTBT decreased slightly. In comparison, attaching electron-withdrawing −COPh_F to BTBT not only increases the electron affinities significantly but also increases the electronic couplings and decreases the reorganization energy related to the electron transfer. It provides a promising way to design n-type or ambipolar organic semiconducting materials.

更新日期：2023-04-26

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