Density Functional Theory Study of Selenium-Substituted Low-Bandgap Donor-Acceptor-Donor Polymer
Journal of Physical Chemistry C
American Chemical Society
Reason for embargo
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 units of D-A-D resulted in red-shifting of its onset of absorption. The simulated band gap of the D-A-D has excellent correlation with experimentally reported values for closely related systems, which validates the level of theory used. Finally, PSC properties of the designed D-A-D was modeled in the bulk heterojunction solar cell, which gives a theoretical VOC of about 1.02 eV. (Graph Presented).
This is the author accepted manuscript. The final version is available from American Chemical Society via the DOI in this record
Vol. 120 (48), pp. 27200 - 27211