High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties.

ABSTRACT: In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λ_max) except AM6. AM1-AM4 molecules represented a narrow band gap (E_g) and low excitation energy values. The AM1-AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesti

SUBMITTER: Rehman FU 

PROVIDER: S-EPMC10652832 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature