Vanossi Davide, Cigarini Luigi, Giaccherini Andrea, da Como Enrico, Fontanesi Claudio
Department of Geological and Chemical Sciences, University of Modena and Reggio Emilia, Via G. Campi 183, Modena 41125, Italy.
Department of Physics, University of Modena and Reggio Emilia, Via G. Campi 213, Modena 41125, Italy.
Molecules. 2016 Jan 19;21(1):E110. doi: 10.3390/molecules21010110.
In this work, a series of eight thiophene-based polymers (exploited as "donors" in bulk heterojunction photovoltaics cells), whose structures were designed to be suitably tuned with the electronic characteristics of the [6,6]-Phenyl C61 butyric acid methyl ester (PCBM), is considered,. The electronic properties of the mono-, di-, trimeric oligomers are reckoned (at the Hartree-Fock and DFT level of the theory) and compared to experimental spectroscopic and electrochemical results. Indeed, electrochemical and spectroscopic results show a systematic difference whose physical nature is assessed and related to the exciton (electron-hole) binding energy ( J e , h ). The critical comparison of the experimental and theoretical band gaps, i.e., the HOMO-LUMO energy difference, suggests that electrochemical and DFT values are the most suited to being used in the design of a polythiophene-based p-n junction for photovoltaics.
在这项工作中，考虑了一系列八种基于噻吩的聚合物（在体异质结光伏电池中用作“施主”），其结构设计为可根据[6,6]-苯基-C61丁酸甲酯（PCBM）的电子特性进行适当调整。计算了单体、二聚体、三聚体低聚物的电子性质（在Hartree-Fock和密度泛函理论水平），并与实验光谱和电化学结果进行了比较。事实上，电化学和光谱结果显示出一种系统性差异，对其物理性质进行了评估并与激子（电子-空穴）结合能（J e,h）相关联。对实验和理论带隙（即HOMO-LUMO能量差）的关键比较表明，电化学和密度泛函理论值最适合用于设计基于聚噻吩的光伏p-n结。
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