Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View

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	Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View
	Wang, Jun 1,2; Huang, Jing 1,2; Du, Likai 1,2; Lan, Zhenggang 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015-07-09
卷号	119 期号:27 页码:6937-6948
英文摘要	The photoinduced intramolecular excited-state energy-transfer (EET) process in conjugated polymers has received a great deal of research interest because of its important role in the light harvesting and energy transport of organic photovoltaic materials in photoelectric devices. In this work, the silylene-bridged biphenyl and stilbene (SBS) system was chosen as a simplified model system to obtain physical insight into the photoinduced intramolecular energy transfer between the different building units of the SBS copolymer. In the SBS system, the vinylbiphenyl and vinylstilbene moieties serve as the donor (D) unit and the acceptor (A) unit, respectively. The ultrafast excited-state dynamics of the SBS system was investigated from the point of view of nonadiabatic dynamics with the surface-hopping method at the TDDFT level. The first two excited states (S-1 and S-2) are characterized by local excitations at the acceptor (vinylstilbene) and donor (vinylbiphenyl) units, respectively. Ultrafast S-2-S-1 decay is responsible for the intramolecular D-A excitonic energy transfer. The geometric distortion of the D moiety play an essential role in this EET process, whereas the A moiety remains unchanged during the nonadiabatic dynamics simulation. The present work provides a direct dynamical approach to understand the ultrafast intramolecular energy-transfer dynamics in SBS copolymers and other similar organic photovoltaic copolymers.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	DENSITY-FUNCTIONAL THEORY ; SURFACE-HOPPING PROGRAM ; MOLECULAR-DYNAMICS ; CONJUGATED POLYMERS ; POLARIZATION PROPAGATOR ; ELECTRONIC-STRUCTURE ; CHARGE-TRANSFER ; BASIS-SETS ; NEWTON-X ; COPOLYMERS
收录类别	SCI
语种	英语
WOS记录号	WOS:000357963400002
公开日期	2015-12-24
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/6517]
专题	青岛生物能源与过程研究所_仿真模拟团队
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jun,Huang, Jing,Du, Likai,et al. Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(27):6937-6948.
APA	Wang, Jun,Huang, Jing,Du, Likai,&Lan, Zhenggang.(2015).Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View.JOURNAL OF PHYSICAL CHEMISTRY A,119(27),6937-6948.
MLA	Wang, Jun,et al."Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View".JOURNAL OF PHYSICAL CHEMISTRY A 119.27(2015):6937-6948.