【摘 要】
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Organic solar cells(OSC)have attracted much attention in recent years because of their advantage of low cost fabrication,light weight and flexibility.Design
【机 构】
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Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials,School of Chemistry and C
论文部分内容阅读
Organic solar cells(OSC)have attracted much attention in recent years because of their advantage of low cost fabrication,light weight and flexibility.Designing high efficiency donor-acceptor photovoltaic materials is the key issues in OSCs research.Corannulene1 and sumanene2,as the typical bowl-shaped building block of fullerene combines with the N-substituted imide-fused corannulene derivatives,3 are expected have more novel properties than fullerene in OSC due to nearly perfect π-stacking in a convex-concave.In this work,we demonstrate a series of novel targeted molecules by joining difference number of N-substituted imide-fused corannulene derivatives in corannulene(Fig.1)with the elaborate and exhaustive DFT/TD-DFT calculations.The LUMO level and EA reached-3.84 to-3.32 eV4 and 2.07 to 2.69 eV5 for compounds Cor-2I,Cor-2I-1,Cor-3I and Cor-3I-1,respectively,which are important parameter for acceptor organic semiconductor materials.Furthermore,the exciton dissociations and charge recombinations of the optimal acceptor are also investigated and showed high photovoltaic performance in bulk-heterojunction solar cells.
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