Fig. 6. Computational study and comparison of high-spin polymers and other OECT polymers.

a Chemical structures and μC* values of four polymers: P(bgDPP-MeOT2) (p-type); P(gTDPP2FT) (n-type); P(gNDI-gT2) (ambipolar), and P(TII-2FT) (ambipolar). The side chains of each polymer are omitted for clarity. b LUMO energy levels and n-doped backbone planarity. 〈cos²φ〉⁻ is the 〈cos²φ〉 value of the polymer in an negatively charged state. c N-doped stability (ΔE⁻). d HOMO energy levels and p-doped backbone planarity. 〈cos²φ〉⁺ is the 〈cos²φ〉 value of the polymer in a positively charged state. e P-doped stability (ΔE⁺). f Comparison of the six parameters affecting the device performance of the four polymers. Spin density distribution of the positively or negatively charged (g) P(gNDI-gT2) and h P(TII-2FT).