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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer
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Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer

机译：高效电子给体聚合物的纳米结构和电子性能

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摘要

The development of organic photovoltaic (OPV) solar cells has seeded a bright hope of achieving low-cost solar energy harvesting. Practical realization and successful commercialization require enhancing the efficiency of solar energy harvesting, which, in turn, relies on the core understanding of structure?property relationships in OPV materials. Here, we report the first large-scale density functional calculations of the nanoconformational and electronic properties of the thieno[3,4-b]thiophene-alt-benzodithiophene copolymer (PTB7), a high-efficiency OPV material. These first-principles results include the chain length dependence of the torsional potential, the nearest-neighbor torsional coupling, the band gap, and the electronic conjugation length. Importantly, PTB7 was found to have a torsional potential almost independent of chain length, very weak nearest-neighbor torsional coupling, a low band gap (～1.8 eV), and a very long conjugation length (～147 ?) compared to the other conjugated polymers like polythiophene and poly(3-alkylthiophene). These results suggest that PTB7 can be an efficient electron donor for OPV devices.
机译：有机光伏（OPV）太阳能电池的发展为实现低成本太阳能的收集带来了光明的希望。实际的实现和成功的商业化要求提高太阳能收集的效率，而太阳能的收集又依赖于对OPV材料中结构-特性关系的核心理解。在这里，我们报告了噻吩并[3,4-b]噻吩-alt-苯并二噻吩共聚物（PTB7）（一种高效的OPV材料）的纳米构象和电子性质的首次大规模密度泛函计算。这些第一性原理的结果包括扭转势的链长相关性，最近邻扭转耦合，带隙和电子共轭长度。重要的是，与其他结合物相比，发现PTB7具有几乎与链长无关的扭转电位，非常弱的最近邻扭转偶联，低带隙（〜1.8 eV）和非常长的结合长度（〜147？）。聚合物，如聚噻吩和聚（3-烷基噻吩）。这些结果表明，PTB7可以成为OPV器件的有效电子供体。

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