Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.
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DOI：
10.1021/acs.jpcb.6b03598
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发表时间：
2016-06
期刊：
影响因子：
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通讯作者：
A. Lücke;F. Ortmann;Michel Panhans;S. Sanna;E. Rauls;U. Gerstmann;W. Schmidt
中科院分区：
文献类型：
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作者：
A. Lücke;F. Ortmann;Michel Panhans;S. Sanna;E. Rauls;U. Gerstmann;W. Schmidt
我们通过从头计算研究理想晶相聚（3-己基噻吩）（P3HT）中与温度相关的空穴传输，目的是估计完美有序极限下的最大迁移率。为此，从密度泛函理论（DFT）获得了分子转移积分、声子频率和电子-声子耦合常数。这允许在没有拟合参数的情况下确定传输特性。载流子和振动之间的强耦合导致强烈的散射和极化效应，从而影响载流子传输。通过为理想 P3HT 晶体提供固有的迁移率限制，这项工作可以识别实际样品中无序对温度依赖性传输的影响。提供了与传输相关的声子模式的详细分析，提供了对极化子效应的微观洞察，并提示了迁移率优化策略。
We study temperature-dependent hole transport in ideal crystal-phase poly(3-hexylthiophene) (P3HT) with ab initio calculations, with the aim of estimating the maximum mobility in the limit of perfect order. To this end, the molecular transfer integrals, phonon frequencies, and electron-phonon coupling constants are obtained from density functional theory (DFT). This allows the determination of transport properties without fit parameters. The strong coupling between charge carriers and vibrations leads to strong scattering and polaronic effects that impact carrier transport. By providing an intrinsic mobility limit to ideal P3HT crystals, this work allows identification of the impact of disorder on the temperature-dependent transport in real samples. A detailed analysis of the transport-relevant phonon modes is provided that gives microscopic insight into the polaron effects and hints toward mobility optimization strategies.