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Density Functional Theory Study of Selenium-Substituted Low-Bandgap Donor–Acceptor–Donor Polymer
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ullah, Habib Bibi, Salma Tahir, Asif Ali Mallick, Tapas K. |
| Copyright Year | 2016 |
| Abstract | Theoretical study of an optically transparent, near-infrared-absorbing low energy gap conjugated polymer, donor–acceptor–donor (D-A-D), 2,1,3-benzosele-nadiazole (A) as acceptor and 3,4-ethylenedioxyselenophene (D) as donor fragments, with promising attributes for photovoltaic application is reported herein. The D and A moiety on the polymeric backbone has been found to be responsible for tuning the band gap, optical gap, open circuit (VOC), and short-circuit current density (JSC) in the polymers solar cells. D-A-D has a key role in charge separation and molecular architecture which ultimately influences the charge transport. Reduction in the band gap, high charge transformation, and enhanced visible light absorption in the D-A-D system is because of strong overlapping of molecular orbitals of D and A. The polaron and bipolaron effects are also investigated which has a direct relation with visible light photocurrent generation. In addition, the enhanced planarity and weak steric hindrance between adjacent... |
| Starting Page | 27200 |
| Ending Page | 27211 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/acs.jpcc.6b10441 |
| Volume Number | 120 |
| Alternate Webpage(s) | https://ore.exeter.ac.uk/repository/bitstream/handle/10871/26336/Density%20Functional%20Theory%20Study%20of%20Selenium%E2%80%90Substituted%20Low%E2%80%90Bandgap%20Donor-Acceptor-Donor%20Polymer.pdf?isAllowed=y&sequence=1 |
| Alternate Webpage(s) | https://doi.org/10.1021/acs.jpcc.6b10441 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
