A theoretical investigation of the effects of metal substituted boron subphthalocyanine chloride on the performance of subPC/C60 organic solar cells

Abstract

The power conversion efficiency of all-small-organic-molecule solar cells recently has been improved to beyond 12%. Boron subphthalocyanine chloride (subPC), a typical small organic molecule, is frequently used as donor material in photovoltaic devices because of its excellent optical properties and cone-shaped structure. It has been practical to improve the performance of photovoltaic devices based on subPC/C60 through axial, peripheral, and center substitutions or ring expansion of subPC. However, there have been few investigations on the effects of metal substitutions of boron-chloride group on subPC/C60 solar cells. In the present work, we systematically investigate the effects of center metal (Fe, Co, Ni, Cu, and Zn) substitutions on optical and physical properties of subPC/C60 solar cells by using DFT/TDDFT and polarizable continuum model. The outcomes demonstrate that FeSubPC/C60 and CoSubPC/C60 have potential as novel organic solar cells due to their strong photon absorption in the visible region, relatively high open circuit voltage, and low charge transfer state energy. Besides, the bed (C60 on the convex of subPC) configurations of MSubPC/C60 seem to form a new series of donor-acceptor fused molecular materials due to metal-carbon bonding. The work here shows a new way to design photoelectric devices based on subPC.