Understanding Electronically Non-Adiabatic Relaxation Dynamics in Singlet Fission

被引:32
|
作者
Tao, Guohua [1 ,2 ]
机构
[1] Peking Univ, Shenzhen Key Lab New Energy Mat Design, Shenzhen 518055, Peoples R China
[2] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China
关键词
CHARGE-TRANSFER; SEMICLASSICAL DESCRIPTION; MOLECULAR-DYNAMICS; EXCITON FISSION; PENTACENE; 1ST-PRINCIPLES; EFFICIENT; MECHANISM; MODEL;
D O I
10.1021/ct500953r
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
Nonadiabatic relaxation of one singlet state into two triplet states is the key step in singlet fission dynamics, the understandings of which may help design next generation solar cells. In this work we perform the symmetrical quasi-classical (SQC) nonadiabatic molecular dynamics (MD) simulation [Cotton and Miller, J. Phys. Chem. A, 2013, 117, 7190; Meyer and Miller, J. Chem. Phys. 1979, 70, 3214] for a model system to study the real-time fission dynamics. The dependence of the nonadiabatic relaxation dynamics on energy levels, electronic couplings, and electronic-phonon couplings has been examined, in comparison with other analytical approximations, such as Forster theory and Marcus theory. Unlike many other methods, the SQC nondiabatic MD simulation approach is able to describe fission dynamics efficiently and accurately enough to provide microscopic insights into singlet fission.
引用
收藏
页码:28 / 36
页数:9
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