标题： diketo-吡咯并吡咯聚合物在光伏应用中的研究 显示英文标题

标题： Study of Diketo-Pyrrolo-Pyrrole Polymers for Photovoltaic Applications

摘要： 使用包含杂化泛函B3LYP的密度泛函理论，我们研究了含有二酮-吡咯-吡咯（DPP）单元的聚合物的电子性质。 我们注意到，一些研究中的聚合物具有与C70-PCBM相似的LUCO能量，甚至更低，这使得它们成为有机光伏器件中电子传输的有前途的候选材料。 DPP的均聚物被预测具有约1.2 eV的带隙，并显示出导带的良好色散。 显示英文摘要

摘要： Using density-functional theory with the hybrid functional B3LYP, we investigate the electronic properties of polymers with diketo-pyrrolo-pyrrole (DPP) unit. We note that some of the polymers studied have LUCO energy similar to the C70-PCBM, or even lower, making them promising candidates for electron transport in organic photovoltaic devices. The homopolymer of DPP is predicted to have a band gap around 1.2 eV and shows a good dispersion of the conduction band.