Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications

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	Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications
	Jiao, Y ; Ding, ZJ ; Meng, S
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 期号:29 页码:13196
关键词	SENSITIZED SOLAR-CELLS ULTRAFAST ELECTRON INJECTION DENSITY-FUNCTIONAL THEORY AB-INITIO ANATASE TIO2 MOLECULAR-DYNAMICS FILMS RECOMBINATION ABSORPTION SIMULATION
ISSN号	1463-9076
通讯作者	Meng, S: Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	We investigate the effects of carbon coating, with and without nitrogen-dopants, on the electrochemical performance of a promising anode material Li4Ti5O12 (LTO) in lithium ion battery applications. The comparative experimental results show that LTO samples coated with nitrogen-doped carbon derived from pyridine and an ionic liquid exhibit significant improvements in rate capability and cycling performance compared with a LTO sample coated by carbon derived from toluene and the pristine LTO sample. For the first time, we construct an atomistic model for the interface between the lithium transition metal oxide and carbon coating layers. Our first-principles calculations based on density functional theory reveal that at this interface there is strong binding between the graphene coating layer and the Ti-terminated LTO surface, which significantly reduces the chemical activity of LTO surfaces and stabilizes the electrode/electrolyte interface, providing a clue to solve the swelling problem for LTO-based batteries. More importantly, electron transfer from the LTO surface to graphene greatly improves the electric conductivity of the interface. Nitrogen-dopants in graphene coatings further increase the interfacial stability and electric conductivity, which is beneficial to the electrochemical performance in energy storage applications.
收录类别	SCI
资助信息	NSFC [11074287]; CAS
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34058]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Jiao, Y,Ding, ZJ,Meng, S. Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(29):13196.
APA	Jiao, Y,Ding, ZJ,&Meng, S.(2011).Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(29),13196.
MLA	Jiao, Y,et al."Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.29(2011):13196.