The origin of the negative temperature dependence of carrier mobility in a crystal phase of 1,4,8,11,15,18,22,25-octahexylphthalocyanine was studied by utilizing a charge transport simulation based on Marcus theory and density functional theory. In order to understand the unique negative temperature dependence of carrier mobility, the theoretical calculation was carried out by taking the thermal expansion of the lattice parameters into consideration. The calculated hole mobility exhibited the similar temperature dependence as the experimental results. In the electron mobility calculation, the negative temperature dependence could be simulated by considering the degeneracy of lowest unoccupied molecular orbitals as well as the thermal expansion.

利用基于马库斯理论和密度泛函理论的电荷传输模拟，研究了 1,4,8,11,15,18,22,25-八己基酞菁晶相中载流子迁移率负温度依赖性的起源。为了理解载流子迁移率的独特负温度依赖性，通过考虑晶格参数的热膨胀来进行理论计算。计算的空穴迁移率表现出与实验结果相似的温度依赖性。在电子迁移率计算中，可以通过考虑最低未占分子轨道的简并性以及热膨胀来模拟负温度依赖性。