Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method
文献类型：期刊论文
| 作者 | Jiang, Shengshi; Zheng, Jie; Xie, Yu ; Lan Zhenggang; Lan, Zhenggang
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2017-11-14 |
| 卷号 | 121期号:49页码:27263-27273 |
| DOI | 10.1021/acs.jpcc.7b08175 |
| 产权排序 | 1 |
| 文献子类 | Article |
| 英文摘要 | Photoinduced excited-state energy transfer (EET) processes play a key role in the solar energy conversion of small molecule organic solar cells. We investigated intermolecular EET dynamics in the 2-[[7-(5-N,N-ditolylaminothiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]methylene]malononitrile (DTDCTB) dimer embedded in a crystal environment using full quantum dynamics, i.e., the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method. Two different stacking statuses of the DTDCTB dimers, which occur along the OA axis in the DTDCTB crystal, were considered. We built a vibronic diabatic Hamiltonian using the projection method based on quantum mechanics/molecular mechanics results. Different model Hamiltonians were considered in the full quantum dynamics studies. First, reduced-dimensional models were constructed by simply including more of the important vibrational modes. Second, we tried to construct a continuous spectral density based on the vibronic coupling strengths of different modes and then created a set of “pseudomodes” to represent electron–phonon couplings. The dynamics results based on these reduced models were compared with the results obtained with the full dimensional model. Our theoretical descriptions demonstrated that ultrafast intermolecular EET dynamics takes place in the well-stacked DTDCTB dimers. This work deepens our understanding of the photoinduced ultrafast EET dynamics of realistic organic photovoltaic systems at the full quantum mechanical level. |
| 学科主题 | Chemistry |
| WOS关键词 | ORGANIC SOLAR-CELLS ; CHARGE-TRANSFER STATES ; NONADIABATIC DYNAMICS ; AGGREGATE BEHAVIOR ; COMPLEX-SYSTEMS ; HYBRID APPROACH ; PHOTOVOLTAICS ; DELOCALIZATION ; DISSOCIATION ; SEPARATION |
| WOS研究方向 | Theoretical Chemistry |
| 项目编号 | 21673266 ; 21503248 ; JQ201504 |
| 语种 | 英语 |
| WOS记录号 | WOS:000418393900004 |
| 资助机构 | National Natural Science Foundation of China (21503248,21673266) ; aturalScience Foundation of Shandong Province for DistinguishedYoung Scholars (JQ201504) |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/9855]  |
| 专题 | 青岛生物能源与过程研究所_先进材料理论与模拟团队 |
| 通讯作者 | Xie, Yu; Lan, Zhenggang |
| 作者单位 | 1.CAS Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, 266101 Shandong China 2.University of Chinese Academy of Sciences, Beijing 100049, ChinaIndustrial Research Institute of Nonwovens & Technical Textiles, College of Textiles & Clothing 3.College of Physics, Qingdao University, Qingdao 266071, China (4)Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China |
| 推荐引用方式 GB/T 7714 | Jiang, Shengshi,Zheng, Jie,Xie, Yu,et al. Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(49):27263-27273. |
| APA | Jiang, Shengshi,Zheng, Jie,Xie, Yu,Lan Zhenggang,&Lan, Zhenggang.(2017).Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method.JOURNAL OF PHYSICAL CHEMISTRY C,121(49),27263-27273. |
| MLA | Jiang, Shengshi,et al."Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method".JOURNAL OF PHYSICAL CHEMISTRY C 121.49(2017):27263-27273. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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