Theoretical study on naphthobischalcogenadiazole conjugated polymer systems and C61 derivative as organic photovoltaic semiconductors

[Display omitted] •Target polymers were compared in terms of electron-transfer rate and stability.•Constrained density functional theory was used for evaluating polymers.•There are three factors to improve the performance of semiconducting polymers. We investigated the charge-transfer reactions of s...

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Bibliographic Details
Published in:Chemical physics letters 2018-02, Vol.693, p.188-193
Main Authors: Fujita, Takehiro, Matsui, Toru, Sumita, Masato, Imamura, Yutaka, Morihashi, Kenji
Format: Article
Language:English
Subjects:
Charge transfer
Density functional theory
Semiconducting polymers
Solar cells
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Summary:[Display omitted] •Target polymers were compared in terms of electron-transfer rate and stability.•Constrained density functional theory was used for evaluating polymers.•There are three factors to improve the performance of semiconducting polymers. We investigated the charge-transfer reactions of solar cells including a quaterthiophene copolymer with naphtho-bis-thiadiazole (PNTz4T) and naphtho-bis-oxadiazole (PNOz4T) using constrained density functional theory (CDFT). According to our calculations, the high electron-transfer rate results in a highly efficient solar cell, and the stable charge-transfer state results in low energy loss. Our computations imply that the following three factors are crucial to improve the performance of semiconducting polymers: (i) large structural changes following charge-transfer, (ii) narrow band gap, and (iii) spatially delocalized lowest unoccupied molecular orbital (LUMO) of the ground state.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.01.021