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First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells
Journal of Physics and Chemistry of Solids ( IF 4 ) Pub Date : 2021-06-07 , DOI: 10.1016/j.jpcs.2021.110202
Muhammad Yasir Mehboob , Riaz Hussain , Malik Muhammad Asif Iqbal , Zobia Irshad , Muhammad Adnan

The key strategy to enhance the intra-molecular push-pull effects by broadening the optial absorption of small molecule based organic photovoltaic (SM-OPV) materials is considered an effective approach to enhance the power conversion efficiencies (PCEs) of SM-OPV devices. However, in case of acceptor materials, the highly desirable molecular modelling strategy of halogenation generally effects in downward-shifting of molecular energy levels, resulting decrease in open-circuit voltages (Voc) in the devices. Herein, we investigate a fluorinated, chlorinated and cyanide (CN) based end-capped acceptor materials, which shows a broader optical absorption phenomenon and exhibited a good voltages than it chlorinated counterparts. These new molecularly engineered SM-OPV were characterize theoretically by density functional theory (DFT) and time-dependent (TD-DFT) approaches. The estimation of electron/hole mobility, and Voc was done by calculating the geometric parameters, electronic structures, frontier molecular orbitals (FMOs), charge transfer rates, and exciton binding energies of the designed OPV materials. The outcomes of these investigations revealed that all newly engineered SM-OPV acceptor materials displays an enhanced exciton dissociation and absorption efficiency and underneath LUMO levels which might be responsible to improve the Voc, reorganization energies, and photo-current density parametrs, resulting enhancement in the PCEs of the organic solar cells (OSC) devices.



中文翻译:

用于高性能有机太阳能电池的具有高效光伏性能的 W 型二噻吩并基受体材料的第一原理理论设计

通过扩大基于小分子的有机光伏 (SM-OPV) 材料的光吸收来增强分子内推挽效应的关键策略被认为是提高 SM-OPV 器件功率转换效率 (PCE) 的有效方法。然而,在受主材料,卤化通常在向下的移分子能级,导致开路电压下降的效果的高度期望的分子建模策略的情况下(V OC) 在设备中。在此,我们研究了基于氟化、氯化和氰化物 (CN) 的封端受体材料,与氯化对应物相比,该材料显示出更广泛的光吸收现象并表现出良好的电压。这些新的分子工程 SM-OPV 在理论上通过密度泛函理论 (DFT) 和时间相关 (TD-DFT) 方法进行表征。电子/空穴迁移率和V oc的估计通过计算设计的 OPV 材料的几何参数、电子结构、前沿分子轨道 (FMO)、电荷转移率和激子结合能来完成。这些研究的结果表明,所有新设计的 SM-OPV 受体材料都表现出增强的激子解离和吸收效率,并且低于 LUMO 能级,这可能有助于提高V oc、重组能和光电流密度参数,从而增强有机太阳能电池 (OSC) 器件的 PCE。

更新日期:2021-06-13
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