Extended Data Fig. 6: Gibbs free energy profile (kcal mol−1) of the investigated nanoparticle catalysed N-DMBI-H doping mechanisms. | Nature

Extended Data Fig. 6: Gibbs free energy profile (kcal mol−1) of the investigated nanoparticle catalysed N-DMBI-H doping mechanisms.

From: Transition metal-catalysed molecular n-doping of organic semiconductors

Extended Data Fig. 6: Gibbs free energy profile (kcal mol−1) of the investigated nanoparticle catalysed N-DMBI-H doping mechanisms.

PDI-C6C7 molecule is modelled by a simpler PDI in which the 1-hexylheptyl side chain is replaced by a methyl group. AuNP is modelled by the Au (111) surface. Solvation effects are taken into account for all the molecular species. Route a is most energetically favourable with its Gibbs free energy diagram also given in Fig. 4f of the main text.

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