DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells

CORC > 厦门大学 > 化学化工－已发表论文

	DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
	Sun, Mingjun ; Cao, Zexing ; Cao ZX(曹泽星)
刊名	http://dx.doi.org/10.1007/s00214-014-1531-4
	2014-07-05
关键词	NANOCRYSTALLINE TIO2 CHARGE-TRANSFER ELECTRON INJECTION TRANSITION-METAL EXCITED-STATES EFFICIENCY FILMS SENSITIZERS DENSITY COMPLEXES
英文摘要	National Science Foundation of China (NSFC) [21133007, 21373164]; Ministry of Science and Technology [2011CB808504, 2012CB214900]; B3LYP and CAM-B3LYP functionals have been used to determine structures, electronic and optical properties of osmium-bridged tricyclic aromatic compounds. Calculations show that the optical properties and charge separation features of these osmacycle derivatives can be well modified by incorporating different pi-bridge groups. In particular, the newly designed osmacycle dyes 5 and 6 by embedding thiophene and thienothiophene bridge units to osmium polycyclic aromatic system show very strong and broad adsorptions in the whole visible region and excellent charge separation in the first excited state of (1)(pi pi*) from the hightest occupied molecular orbital to the lowest unoccupied molecular orbital excitation. Furthermore, the predicted relatively high light harvesting efficiency and large driving force for electron injection suggest that they are quite promising for design of high-performance dye-sensitized solar cells.
语种	英语
出版者	SPRINGER
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89250]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Sun, Mingjun,Cao, Zexing,Cao ZX. DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells[J]. http://dx.doi.org/10.1007/s00214-014-1531-4,2014.
APA	Sun, Mingjun,Cao, Zexing,&曹泽星.(2014).DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells.http://dx.doi.org/10.1007/s00214-014-1531-4.
MLA	Sun, Mingjun,et al."DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells".http://dx.doi.org/10.1007/s00214-014-1531-4 (2014).