Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex | |
Xie, Yu1,2; Zheng, Jie1,2; Lan, Zhenggang1,2 | |
2015-02-28 | |
发表期刊 | JOURNAL OF CHEMICAL PHYSICS |
卷号 | 142期号:8页码:1 |
摘要 | 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. (C) 2015 AIP Publishing LLC. |
文章类型 | Article |
WOS标题词 | Science & Technology ; Physical Sciences |
DOI | 10.1063/1.4909521 |
关键词[WOS] | NONADIABATIC MOLECULAR-DYNAMICS ; EXCITATION-ENERGY TRANSFER ; DYE-SEMICONDUCTOR SYSTEMS ; ULTRAFAST CHARGE-TRANSFER ; DEBYE SPECTRAL DENSITY ; QUANTUM DYNAMICS ; ORGANIC PHOTOVOLTAICS ; SINGLET FISSION ; PROPAGATING WAVEPACKETS ; EXCITON DISSOCIATION |
收录类别 | SCI |
语种 | 英语 |
WOS研究方向 | Physics |
WOS类目 | Physics, Atomic, Molecular & Chemical |
WOS记录号 | WOS:000350548000046 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.qibebt.ac.cn/handle/337004/6406 |
专题 | 蛋白质设计研究组 |
作者单位 | 1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biobased Mat, Qingdao 266101, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
推荐引用方式 GB/T 7714 | Xie, Yu,Zheng, Jie,Lan, Zhenggang. Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(8):1. |
APA | Xie, Yu,Zheng, Jie,&Lan, Zhenggang.(2015).Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex.JOURNAL OF CHEMICAL PHYSICS,142(8),1. |
MLA | Xie, Yu,et al."Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex".JOURNAL OF CHEMICAL PHYSICS 142.8(2015):1. |
条目包含的文件 | 下载所有文件 | |||||
文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
Full-dimensional mul(2061KB) | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论