Doping Efficiency of Poly(benzodifurandione) from First Principles.

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, ΔG, upon doping and explore how it varies with temperature and polymer chain length. Our results show that doping becomes more thermodynamically favorable at lo

SUBMITTER: Floris PS 

PROVIDER: S-EPMC11891886 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature