Side-chain torsional dynamics strongly influence charge transport in organic semiconductors
Side-chain torsional dynamics strongly influence charge transport in organic semiconductors
复制标题
侧链扭转动力学强烈影响有机半导体中的电荷传输
DOI：
10.1039/d2cc04979a
复制
发表时间：
2022
影响因子：
4.9
通讯作者：
Ruggiero, Michael T.
中科院分区：
文献类型：
--
作者：
Banks, Peter A.;Dyer, Adam M.;Whalley, Adam C.;Ruggiero, Michael T.
低频（太赫兹）振动运动对有机半导体（OSC）中电荷载流子动力学的作用正变得众所周知，并且正在努力合理设计新材料以减轻这些不利影响。然而，大多数的努力都集中在稳定的稠环半导体的“核心”，往往通过官能化与各种侧基，但有关的问题，这种修改的作用，电子-声子耦合仍然是悬而未决的。在这项工作中，噻吩环直接与π-共轭核σ-键合的影响进行了探索。这些基团改变低频振动的方式，以及由此产生的电子，动力学使用的理论方法，采用全周期密度泛函理论（DFT）模拟进行量化。最终，这些结果展示了平衡几何形状和相应的电子结构如何与有害的电子-声子耦合直接相关，这对改进的有机光电材料的设计具有重要意义。
The role of low-frequency (terahertz) vibrational motions on charge carrier dynamics in organic semiconductors (OSCs) is becoming well-known, and efforts are underway to rationally design new materials to mitigate these detrimental effects. However, most efforts have focused on stabilizing the fused-ring semiconducting ‘core’, often by functionalizing with various side-groups, yet questions regarding the role of such modifications on electron–phonon couplings are still outstanding. In this work, the influence of thiophene rings σ-bonded directly to the π-conjugated cores is explored. The manner in which these groups alter low-frequency vibrational, and resulting electronic, dynamics is quantified using a theoretical approach employing fully-periodic density functional theory (DFT) simulations. Ultimately, these results showcase how the equilibrium geometry and corresponding electronic structure are directly related to detrimental electron–phonon coupling, which have important implications for the design of improved organic optoelectronic materials.