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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells
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Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

机译：聚合物半导体材料电荷转移激子结合能的理论研究：富勒烯类体杂交太阳能电池

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Recent efforts and progress in polymer solar cell research have boosted the photovoltaic efficiency of the technology. This efficiency depends not only on the device architecture but also on the material properties. Thus, insight into the design of novel semiconductor materials is vital for the advancement of the field. This paper looks from a theoretical viewpoint into two of the factors for the design of semiconductor materials with applications to bulk heterojunction solar cells: the charge transfer exciton binding energy and the nanoscale arrangement of donor and acceptor molecules in blend systems. Being aware that the exciton dissociation of local excitons in charge transfer states initiates the charge generation process, the excited state properties of four oligomers (one donor-type: PEO-PPV; and three donor- acceptor-types: PTFB, PTB7, and PTB7-Th) and two fullerene derivatives ([60]PCBM and [70]PCBM), previously reported in the literature as having high electrical conductance, are studied. With such a study, the donor molecules, either of donor-type or donor-acceptor type, are screened as candidates for [60]PCBM- and/or [70]PCBM-based bulk heterojunctions. The charge transfer energy and charge transfer exciton binding energy of suitable donor:acceptor bulk heterojunctions, some of them not yet fabricated, are studied. Further, the charge transfer exciton binding energies of [60]PCBM- and [70]PCBM-based blends are compared. A combination of molecular dynamics simulations with calculations based on Kohn-Sham density functional theory (KS-DFT) and its time-dependent extension (KS-TDDFT) is used. An important feature of this work is that it incorporates the effect of the environment of the quantum chemical system in KS-DFT or KS-TDDFT calculations through a polarizable discrete reaction field (DRF). Our predictions in terms of the influence of the nanoscale arrangement of donor and acceptor molecules on the performance of organic solar cells indicate that bulk
机译：最近的努力和高分子太阳能电池研究的进展增强了该技术的光伏效率。此效率不仅取决于设备架构，还取决于材料属性。因此，进入新型半导体材料的设计的洞察对于该领域的进步至关重要。本文从理论上看作是将半导体材料设计的两个因素，其中具有应用于散装异质结太阳能电池：电荷转移激子结合能量和混合系统中供体和受体分子的纳米级布置。有意识到，电荷转移状态中局部激子的激子解离引发了电荷产生过程，四种低聚物的激发状态性质（一种供体类型：PEO-PPV;和三种供体 - 受体类型：PTFB，PTB7和PTB7研究了在文献中报告的具有高电导率的两种富勒烯衍生物（[60] PCBM和[70] PCBM）。通过这种研究，供体分子，供体型或供体 - 受体类型的任何一个都被筛选为[60] PCBM-和/或[70] PCBM的批量杂交候选。适用供体的电荷转移能量和电荷转移激素结合能量：受体散装杂交，其中一些尚未制作的杂交功能。此外，比较[60] PCBM-and [70]基于PCBM的共混物的电荷转移激素结合能。使用基于Kohn-Maf密度泛函理论（KS-DFT）的分子动力学模拟的组合及其时间依赖扩展（KS-TDDFT）。这项工作的一个重要特征是它通过可极化的离散反应场（DRF）纳入了量子化学体系环境中的环境在KS-DFT或KS-TDDFT计算中的影响。我们对供体和受体分子纳米级布置对有机太阳能电池性能的影响方面的预测表明散装

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