Impurity-related effects in poly(3-hexylthiophene) crystals.
Impurity-related effects in poly(3-hexylthiophene) crystals.
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DOI：
10.1039/c4cp03203a
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发表时间：
2014-11
期刊：
影响因子：
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通讯作者：
G. Volonakis;L. Tsetseris;S. Logothetidis
中科院分区：
文献类型：
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作者：
G. Volonakis;L. Tsetseris;S. Logothetidis
有机电子器件的性能常常表现出对杂质（例如氧和水分子）存在的强烈依赖。在这里，我们使用第一性原理计算来研究聚（3-己基噻吩）（P3HT）中的氧和水相关效应，P3HT是有机光伏中最广泛使用的供体之一。我们发现氧可以在P3HT晶体中以几种不同的杂质构型稳定，包括物理吸附和化学吸附几何形状。我们还发现，这些结构中的许多会在P3HT带隙内产生能级，从而可以作为载流子陷阱。相比之下，水分子在聚合物链之间保持物理吸附，只引起宿主系统电子性质的微小变化。结果与相关实验结果一致，阐明了p3ht基器件氧相关降解的原子尺度细节。
The performance of organic electronic devices often shows a strong dependence on the presence of impurities, for example oxygen and water molecules. Here we use first-principles calculations to examine oxygen- and water-related effects in poly(3-hexylthiophene) (P3HT), one of the most widely used donors in organic photovoltaics. We find that oxygen species may be stabilized in P3HT crystals in several different impurity configurations, including physisorbed and chemisorbed geometries. We also find that a number of these structures gives rise to levels inside the P3HT band gap and can thus act as carrier traps. In contrast, water molecules remain physisorbed between the polymer chains and induce only minimal changes in the electronic properties of the host system. The results are in agreement with pertinent experiments and elucidate the atomic-scale details of oxygen-related degradation of P3HT-based devices.