Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene

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	Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene
	Ren, J ; Meng, S ; Wang, YL ; Ma, XC ; Xue, QK ; Kaxiras, E
刊名	JOURNAL OF CHEMICAL PHYSICS
	2011
卷号	134 期号:19
关键词	SCANNING-TUNNELING-MICROSCOPY THIN-FILM TRANSISTORS POLYMER SOLAR-CELLS ELECTRONIC-STRUCTURE PHTHALOCYANINE GROWTH EFFICIENCY GRAPHITE HETEROJUNCTIONS MORPHOLOGY
ISSN号	0021-9606
通讯作者	Meng, S (reprint author), Ecole Polytech Fed Lausanne, Inst Mat, CH-1015 Lausanne, Switzerland.
中文摘要	We investigate the atomic structure and electronic properties of monolayers of copper phthalocyanines (CuPc) deposited on epitaxial graphene substrate. We focus in particular on hexadecafluorophthalocyanine (F(16)CuPc), using both theoretical and experimental (scanning tunneling microscopy STM) studies. For the individual CuPc and F(16)CuPc molecules, we calculated the electronic and optical properties using density functional theory (DFT) and time-dependent DFT and found a red-shift in the absorption peaks of F(16)CuPc relative to those of CuPc. In F(16)CuPc, the electronic wavefunctions are more polarized toward the electronegative fluorine atoms and away from the Cu atom at the center of the molecule. When adsorbed on graphene, the molecules lie flat and form closely packed patterns: F(16)CuPc forms a hexagonal pattern with two well-ordered alternating alpha and beta stripes while CuPc arranges into a square lattice. The competition between molecule-substrate and intermolecular van der Waals interactions plays a crucial role in establishing the molecular patterns leading to tunable electron transfer from graphene to the molecules. This transfer is controlled by the layer thickness of, or the applied voltage on, epitaxial graphene resulting in selective F(16)CuPc adsorption, as observed in STM experiments. In addition, phthalocyanine adsorption modifies the electronic structure of the underlying graphene substrate introducing intensity smoothing in the range of 2-3 eV below the Dirac point (E(D)) and a small peak in the density of states at similar to 0.4 eV above E(D). (C) 2011 American Institute of Physics. [doi:10.1063/1.3590277]
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/51534]
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	Ren, J,Meng, S,Wang, YL,et al. Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(19).
APA	Ren, J,Meng, S,Wang, YL,Ma, XC,Xue, QK,&Kaxiras, E.(2011).Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene.JOURNAL OF CHEMICAL PHYSICS,134(19).
MLA	Ren, J,et al."Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene".JOURNAL OF CHEMICAL PHYSICS 134.19(2011).