Intermolecular Vibrational Modes Speed Up Singlet Fission in Perylenediimide Crystals

被引：115

作者：

Renaud, Nicolas ^{[1
]}

Grozema, Ferdinand C. ^{[1
]}

机构：

[1] Delft Univ Technol, Dept Chem Engn, Optoelect Mat Sect, NL-2629 BL Delft, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 03期

基金：

欧洲研究理事会;

关键词：

EXCITON-FISSION; CHARGE-TRANSPORT; PENTACENE; STATE; FILMS;

D O I：

10.1021/jz5023575

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report numerical simulations based on a non-Markovian density matrix propagation scheme of singlet fission (SF) in molecular crystals. Ab initio electronic structure calculations were used to parametrize the exciton and phonon Hamiltonian as well as the interactions between the exciton and the intramolecular and intermolecular vibrational modes. We demonstrate that the interactions of the exciton with intermolecular vibrational modes are highly sensitive to the stacking geometry of the crystal and can, in certain cases, significantly accelerate SF. This result may help in understanding the fast SF experimentally observed in a broad range of molecular crystals and offers a new direction for the engineering of efficient SF sensitizers.

引用

页码：360 / 365

页数：6

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