期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 13, 页码 4930-4936出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c01072
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资金
- National Natural Science Foundation of China through the project Science CEnter for Luminescence from Molecular Aggregates (SCELMA) [21788102]
- Ministry of Science and Technology of China through the National Key RD Plan [2017YFA0204501]
- Shuimu Tsinghua Scholar Program
A large number of nonadiabatic 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-based finite-temperature time-dependent density matrix renormalization group (TD-DMRG) method to evaluate the carrier mobility in organic semiconductors, as described by the electron-phonon model, in particular, in 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 pictures, covering a wide range of electronic coupling strengths and (ii) with realistic parameters, TD-DMRG is able to account for the experimentally observed band-like transport behavior (partial derivative mu/partial derivative T < 0) in rubrene. We further study the long-standing puzzle of the isotope effect for charge transport and unambiguously demonstrate that the negative isotope effect (partial derivative mu/partial derivative m < 0 where m is the atomic mass) should be universal.
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