We present a quantum molecular model to calculate mobility of π-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.

我们提出了一种量子分子模型来计算π-堆叠的P3HT聚合物层的迁移率，其中电子受体掺杂物与相对于线性链的随机位置的侧基相连。发现空穴密度，受体LUMO能量以及受体与聚合物之间的杂交转移积分是最终空穴迁移率的非常关键的因素。对于接近并高于聚合物价带顶部的掺杂剂LUMO能量，我们发现随着空穴浓度和掺杂剂LUMO能量接近聚合物价带顶部，迁移率显着增加。对应于弱结合受体的情况，对于聚合物和受体之间的小数目的杂交转移积分，实现了较高的迁移率。