论文标题
通过Feynman变异方法预测有机半导体中的极性迁移率
Predicting polaron mobility in organic semiconductors with the Feynman variational approach
论文作者
论文摘要
我们将应用于抛物线式福特里奇（连续）大极〜\ cite {feynman1955}的feynman变异方法扩展到带有抛物线寄生虫散发的霍尔斯坦（晶格）小北极子。这个新理论显示了离散的本地化是耦合强度的函数。在用与1955年的工作相同的准粒子拉格朗日构建理论之后，我们可以直接使用fiph〜\ cite {feynman1962}响应理论来计算直流的移动性和复杂的导电性。我们表明，我们可以通过对晶体rubrene中的电荷载体迁移率进行建模，从真实材料上的电子结构计算中获取矩阵元素。发现良好的协议可以进行测量，预测的迁移率为$μ= 47.72 $〜\ si {cm^2 v^{ - 1} s^{ - 1}}，$ 300 $〜\ si {k}。
We extend the Feynman variational method applied to the parabolic-band Fröhlich (continuum) large polaron~\cite{Feynman1955} to a Holstein (lattice) small polaron, with a parabolic-band. This new theory shows a discrete localisation as a function of coupling strength. Having build the theory with the same quasi-particle Lagrangian as the 1955 work, we can directly use the FHIP~\cite{Feynman1962} response theory to calculate DC mobility and complex conductivity. We show that we can take matrix elements from electronic structure calculations on real materials, by modelling charge-carrier mobility in crystalline Rubrene. Good agreement is found to measurement, with a predicted mobility of $μ= 47.72$~\si{cm^2 V^{-1} s^{-1}} at $300$~\si{K}.
