Research Article


2012, 5(4): 248–257


Theoretical Investigation of the C60/Copper Phthalocyanine Organic Photovoltaic Heterojunction

Jun Ren1,2, Sheng Meng3(), and Efthimios Kaxiras4

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1State Key Laboratory for Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China2Institut des Matériaux, cole Polytechnique Fédérale Lausanne (EPFL), CH-1015, Lausanne, Switzerland3Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China4Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge MA 02138, USA

Keywords: KEYWORDS Organic solar cell, heterojunction, interface, ab initio, time-dependent density functional theory
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ABSTRACT Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C60) 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 C60/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 C60 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 C60, with one N–Cu–N bond of CuPc being parallel to a C–C bond of C60. We also considered the structure of a periodic CuPc monolayer deposited on the (001) surface of a face-centered cubic (fcc) crystal of C60 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 C60 molecules.
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Theoretical Investigation of the C60/Copper Phthalocyanine Organic Photovoltaic Heterojunction. Nano Res. 2012, 5(4): 248–257

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