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arXiv · 2003.13245

Finite Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors

Weitang Li·Jiajun Ren·Zhigang Shuai
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Abstract

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 ($\partial \mu / \partial T < 0$) in rubrene. We further study the long-standing puzzle of isotope effect for charge transport and unambiguously demonstrate that the negative isotope effect ($\partial \mu / \partial m < 0$ where $m$ is the atomic mass) should be universal.

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Weitang Li, Jiajun Ren, Zhigang Shuai. 2020-03-30. Finite Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors. https://doi.org/10.1021/acs.jpclett.0c01072

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