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Title: Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex

Abstract

Electron transfer at the donor-acceptor heterojunctions plays a critical role in the photoinduced process during the solar energy conversion in organic photovoltaic materials. We theoretically investigate the electron transfer process in the anthracene/C60 donor-acceptor complex by using quantum dynamics calculations. The electron-transfer model Hamiltonian with full dimensionality was built by quantum-chemical calculations. The quantum dynamics calculations were performed using the multiconfigurational time-dependent Hartree (MCTDH) theory and multilayer (ML) MCTDH methods. The latter approach (ML-MCTDH) allows us to conduct the comprehensive study on the quantum evolution of the full-dimensional electron-transfer model including 4 electronic states and 246 vibrational degrees of freedom. Our quantum dynamics calculations exhibit the ultrafast anthracene → C60 charge transfer process because of the strong coupling between excitonic and charge transfer states. This work demonstrates that the ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems.

Authors:
; ;  [1];  [2]
  1. CAS Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22416193
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANTHRACENE; COMPLEXES; DEGREES OF FREEDOM; ELECTRON TRANSFER; FULLERENES; HAMILTONIANS; HETEROJUNCTIONS; LAYERS; PHOTOVOLTAIC EFFECT; SOLAR ENERGY CONVERSION; TIME DEPENDENCE

Citation Formats

Xie, Yu, Zheng, Jie, Lan, Zhenggang, E-mail: lanzg@qibebt.ac.cn, and University of Chinese Academy of Sciences, Beijing 100049. Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex. United States: N. p., 2015. Web. doi:10.1063/1.4909521.
Xie, Yu, Zheng, Jie, Lan, Zhenggang, E-mail: lanzg@qibebt.ac.cn, & University of Chinese Academy of Sciences, Beijing 100049. Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex. United States. doi:10.1063/1.4909521.
Xie, Yu, Zheng, Jie, Lan, Zhenggang, E-mail: lanzg@qibebt.ac.cn, and University of Chinese Academy of Sciences, Beijing 100049. Sat . "Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex". United States. doi:10.1063/1.4909521.
@article{osti_22416193,
title = {Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex},
author = {Xie, Yu and Zheng, Jie and Lan, Zhenggang, E-mail: lanzg@qibebt.ac.cn and University of Chinese Academy of Sciences, Beijing 100049},
abstractNote = {Electron transfer at the donor-acceptor heterojunctions plays a critical role in the photoinduced process during the solar energy conversion in organic photovoltaic materials. We theoretically investigate the electron transfer process in the anthracene/C60 donor-acceptor complex by using quantum dynamics calculations. The electron-transfer model Hamiltonian with full dimensionality was built by quantum-chemical calculations. The quantum dynamics calculations were performed using the multiconfigurational time-dependent Hartree (MCTDH) theory and multilayer (ML) MCTDH methods. The latter approach (ML-MCTDH) allows us to conduct the comprehensive study on the quantum evolution of the full-dimensional electron-transfer model including 4 electronic states and 246 vibrational degrees of freedom. Our quantum dynamics calculations exhibit the ultrafast anthracene → C60 charge transfer process because of the strong coupling between excitonic and charge transfer states. This work demonstrates that the ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems.},
doi = {10.1063/1.4909521},
journal = {Journal of Chemical Physics},
number = 8,
volume = 142,
place = {United States},
year = {Sat Feb 28 00:00:00 EST 2015},
month = {Sat Feb 28 00:00:00 EST 2015}
}