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首页> 外文期刊>Optical and quantum electronics >End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction
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End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction

机译：高性能有机太阳能电池的籽硫核基于核核心受体材料的端盖工程：理论认识和预测

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As the end-capped engineering plays a key role in enhancing the photovoltaic characteristics of non-fullerene acceptors for organic solar cells, therefore, the present study was aimed to develop some novel materials with excellent photovoltaic properties using end-capped acceptors engineering. For this purpose, five new molecules (S1-S5) were designed by end-capped engineering of acceptor moiety of reference Tr(Hex)_6Cl (R) keeping the truxene core and thiophene π bridge same. Among different density functional theory (DFT) based functional, B3LYP in conjunction of 6-31G(d,p) basis set of DFT was found in good agreement of experimental data and the most suitable basis set for determining the optoelectronic properties. All the designed molecules (S1-S5) illustrated greater absorption maxima (red shift), reduced energy gap and smaller excitation energy values as compared to R. Among all the studied molecules (R and S1-S5) the highest stabilized highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were observed for S1 which is due to the presence of strong electron withdrawing end capped moiety E1 which contain dicyano groups. The smaller reorganizational energy value of electron and holes proved designed molecule S1 as a better candidate for charge transfer as compared to other molecules. All the designed molecules exhibited better charge transfer properties and greater electron coherence in acceptor moiety as compared to R. Overall results of present study depicted that all the end capped acceptors (E1-E5) of designed molecules (S1 to S5) possessed efficient electron withdrawing properties. These results indicate that all star-shaped conceptual molecules (S1-S5) are ideal aspirants for construction of future organic solar cells.
机译：由于终加工工程在增强有机太阳能电池的非富勒烯受体的光伏特性方面发挥着关键作用，因此，本研究旨在使用终端封端的受体工程开发一些具有优异光伏性能的新型材料。为此目的，通过参考Tr（六六角）_6Cl（R）的接收器部分的终端封端工程设计了五种新分子（S1-S5），保持氧化核和噻吩π桥。基于不同密度的功能理论（DFT）的功能，与实验数据的良好一致性和用于确定光电性质的最合适的基础集，找到了6-31g（d，p）基础DFT的B3Lyp。所有设计的分子（S1-S5）都示出了更大的吸收最大值（红色偏移），与R.相比，与R.在所有研究的分子（R和S1-S5）中，最高稳定的最高占用分子轨道中的最高稳定的最高占用分子轨道对于S1，观察到（HOMO）和最低未占用的分子轨道（LUMO），其是由于存在含有二甘薯基团的强电子抽吸端盖部分E1的存在。电子和孔的较小重组能量值证明了设计的分子S1作为与其他分子相比的电荷转移的更好候选者。与R的R.本研究的总体结果相比，所有设计的分子所有设计的分子表现出更好的电荷转移特性和更高的电子相干性。所描绘的，所设计的所有端盖受体（E1-E5）的设计分子（S1至S5）具有有效的吸电子特性。这些结果表明，所有星形概念分子（S1-S5）都是用于构建未来有机太阳能电池的理想抱负。

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