论文标题
有机温度TD-DMRG，用于有机半导体的载体迁移率
Finite Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors
论文作者
论文摘要
已经应用了大量的非绝热动力学研究，以揭示具有不同近似值的有机半导体中载体运输的性质。我们在此提出了一种“近乎精确”的图形过程单元（GPU）有限温度TD-DMRG方法，用于评估有机半导体中的载流子迁移率，如电子通用模型所述，特别是针对原型有机物半导体的rubrene Crystal，该晶体具有从第一原料中得出的参数。我们发现（i）TD-DMRG是一种通用且坚固的方法，可以弥合跳跃和涵盖各种电子耦合强度的带图之间的差距； （ii）具有逼真的参数，TD-DMRG能够说明rubrene中实验观察到的“带状”传输行为（$ \ partialμ/ \ partial t <0 $）。我们进一步研究了电荷运输的同位素效应的长期困难，并明确地证明了负同位素效应（$ \partialμ/ \ partial m <0 $，其中$ m $是原子质量）。
A large number of non-adiabatic dynamical studies have been applied to reveal the nature of carrier transport in organic semiconductors with different approximations. We present here a "nearly exact" graphical process unit (GPU) based finite temperature TD-DMRG method to evaluate the carrier mobility in organic semiconductors as described by electron-phonon model, in particular to rubrene crystal, one of the prototypical organic semiconductors, with parameters derived from first-principles. We find that (i) TD-DMRG is a general and robust method that can bridge the gap between hopping and band picture covering a wide range of electronic coupling strength; and (ii) with realistic parameters, TD-DMRG is able to account for the experimentally observed "band-like" transport behavior ($\partial μ/ \partial T < 0$) in rubrene. We further study the long-standing puzzle of isotope effect for charge transport and unambiguously demonstrate that the negative isotope effect ($\partial μ/ \partial m < 0$ where $m$ is the atomic mass) should be universal.
