Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics

Shuangbao Li; Yang Chen; Zhen Li; Jianpo Zhang; Jie Chen; Yun Geng; Zhongmin Su

doi:10.1039/d2ra00033d

Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics

RSC Adv. 2022 Mar 18;12(14):8578-8587. doi: 10.1039/d2ra00033d. eCollection 2022 Mar 15.

Authors

Shuangbao Li¹, Yang Chen¹, Zhen Li¹, Jianpo Zhang¹, Jie Chen¹, Yun Geng², Zhongmin Su^{2

3

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Affiliations

¹ School of Chemical and Pharmaceutical Engineering, Jilin Institute of Chemical Technology Jilin 132022 P. R. China lishb997@nenu.edu.cn.
² Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University Changchun 130024 P. R. China.
³ School of Chemistry and Environmental Engineering, Changchun University of Science and Technology Changchun 130022 P. R. China.
⁴ Jilin Provincial Science and Technology Innovation Center of Optical Materials and Chemistry Changchun 130022 P. R. China.

Abstract

In the current work, eleven terpolymer donors with different electron-withdrawing groups were designed and investigated based on the reported PTB7Ir to screen outstanding donors for triplet-material-based organic photovoltaics (T-OPVs). Geometry structures, frontier molecular orbital energy levels, energy driving forces (ΔE _L-L), absorption spectra, energy differences between S₁ and T₁ states (ΔE _ST), and driving forces of the triplet charge recombination (-ΔG _CRT) of PTB7Ir and designed 1-11 systems were evaluated by DFT and TD-DFT methods to estimate the light absorption abilities and the charge transfer dynamics. The results show that designed 5, 8, 10 and 11 possess larger spin-orbit couplings (SOC) affinity and smaller ΔE _ST and -ΔG _CRT values, which could effectively suppress the triplet charge recombination process at the donor/acceptor interface. Excitingly, the designed terpolymer 10 presents enhanced light absorption, revealing that it will be a promising donor candidate for high-performance T-OPV devices. Moreover, the results can provide theoretical guidelines to predict new terpolymer donors of T-OPVs.