What determines the performance of metal phthalocyanines (MPc, M = Zn, Cu, Ni, Fe) in organic heterojunction solar cells? A combined experimental and theoretical investigation

被引:61
作者
Bruder, Ingmar [1 ]
Schoeneboom, Jan [1 ]
Dinnebier, Robert [3 ]
Ojala, Antti [1 ]
Schaefer, Stefan [2 ]
Sens, Ruediger [1 ]
Erk, Peter [1 ]
Weis, Juergen [3 ]
机构
[1] BASF SE, D-67056 Ludwigshafen, Germany
[2] Robert Bosch GmbH, D-70049 Stuttgart, Germany
[3] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
关键词
Metal phthalocyanines; Organic heterojunction solar cells; Crystal structure; Solid state fluorescence and absorption; Ligand-metal exchange coupled states; DENSITY-FUNCTIONAL THEORY; ITO THIN-FILMS; COPPER PHTHALOCYANINE; ELECTRONIC-STRUCTURE; EXCITED-STATES; ENERGY-TRANSFER; AB-INITIO; PHOTOVOLTAIC CELLS; BASIS-SETS; SPECTRA;
D O I
10.1016/j.orgel.2009.11.016
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
An investigation on the MPc series (M = Zn, Cu, Ni, Fe) targeted at a fundamental under-standing of the physical origin of their different performance in organic solar cells is presented. MPc/C-60 based bilayer hetero-junction (HJC) devices were built and analyzed. The crystal structure in thin films of MPc's was explored by high resolution XRPD and AFM measurements and compared to powder data. The absorption spectra of the evaporated MPc films was observed to differ only slightly, while there was a strong fluorescence quenching for M = Cu, Ni, Fe as opposed to ZnPc. The differences in the solid state fluorescence were further explored by high-level quantum mechanical calculations. Thus, the calculations of the lowest excited states show, that there are intermediate states below the Q-band (pi-pi*) excitation for all of the MPc series but ZnPc. It will be discussed, that these states are ligand-metal exchange coupled states, which are treated at the multi-reference configuration interaction (MR-CI) level, in order to account for multi-configurational mixing and double excitations. The implications of these electronic effects on exciton diffusion are discussed and related to device performance. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:377 / 387
页数:11
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