Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction

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	Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction
	Ren, J ; Meng, S ; Kaxiras, E
刊名	NANO RESEARCH
	2012
卷号	5 期号:4 页码:248
关键词	SCANNING-TUNNELING-MICROSCOPY GROUND-STATE SOLAR-CELLS THIN-FILMS SPECTRA C-60 CUPC
ISSN号	1998-0124
通讯作者	Meng, S (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C-60) molecules, are commonly employed in organic photovoltaic cells as electron donor-acceptor pairs. We have investigated the different atomic structures and electronic and optical properties of the C-60/CuPc heterojunction through first-principles calculations based on density functional theory (DFT) and time-dependent DFT. In general, configurations with the CuPc molecule "lying down" on C-60 are energetically more favorable than configurations with the CuPc molecule "standing up". The lying-down configurations also facilitate charge transfer between the two molecules, due to the stronger interaction and the larger overlap between electronic wavefunctions at the interface. The energetically preferred structure consists of CuPc placed so that the Cu atom is above a bridge site of C-60, with one N-Cu-N bond of CuPc being parallel to a C-C bond of C-60. We also considered the structure of a periodic CuPc monolayer deposited on the (001) surface of a face-centered cubic (fcc) crystal of C-60 molecules with the lying-down orientation and on the (111) surface with the standing-up configuration. We find that the first arrangement can lead to larger open circuit voltage due to an enhanced electronic interaction between CuPc and C-60 molecules.
收录类别	SCI
资助信息	EPFL; National Science Foundation of China [11074287]; Ministry of Science and Technology [2012CB921403]; Chinese Academy of Sciences
语种	英语
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/45636]
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,Kaxiras, E. Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction[J]. NANO RESEARCH,2012,5(4):248.
APA	Ren, J,Meng, S,&Kaxiras, E.(2012).Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction.NANO RESEARCH,5(4),248.
MLA	Ren, J,et al."Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction".NANO RESEARCH 5.4(2012):248.