| Autor: |
Zhang, Zhenjia, Zhao, Caibin, Li, Yuan, Yu, Xiaohu, Zhang, Tianlei, Jin, Lingxia |
| Předmět: |
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| Zdroj: |
Molecular Physics; Jul2024, Vol. 122 Issue 13, p1-12, 12p |
| Abstrakt: |
To screen efficient organic dyes, six novel XY1b-based molecules are designed by modifying electron-assisted acceptors, and their electronic structure, optical properties and photovoltaic performances are evaluated in detail with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations coupled with the incoherent charge transfer model. Results show that benzoselenadiazole (BSD) and diketopyrrolopyrrole (DPP) are two best electron-assisted acceptors and replacing benzothiadiazole (BTD) with the BSD/DPP unit can redshift the maximum absorption peak by 13/67 nm. According to our estimation, the overall photoelectric conversion efficiency (PCE) of XY1b is as high as 13.09% with a Jsc of 16.261 mA·cm−2, Voc of 1.047 V and FF of 0.769, in good agreement with its measured value of 11.8 ± 0.2% (Jsc = 15.26 ± 0.18 mA·cm−2, Voc = 1.01 ± 0.003 V and FF = 76.3 ± 0.2%), verifying that the scheme proposed by us is reliable. With the same procedure, the predicted PCE values for dyes 1, 2 and 5 reach up to 18.00%, 15.95% and 27.37% respectively, indicating that these three dyes are potential efficient sensitisers and are worthy of further study by experiments. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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