ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2025
Doping Efficiency of Poly(benzodifurandione) from First Principles.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Poly(benzodifurandione) (PBFDO) has emerged as a promising n-type conductive polymer (n-CP) for organic electronic applications, particularly in thermoelectrics (TE), due to its high doping efficiency and environmental stability. Unlike most high-performance p-type polymers, high-efficiency n-CPs are limited, posing a bottleneck in the TE module performance. In this study, we use first-principles electronic structure calculations to investigate the thermodynamic conditions that favor n-doping in PBFDO, focusing on the role of the temperature, chain length, and doping concentration. We compute the change in Gibbs free energy, Δ
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