Spectroscopic study on size-dependent optoelectronics of N-type ultra-high conductive polymer PBFDO

[Display omitted] •The charge transfer mechanism of PBFDO polymers with different sizes and periods was studied through visualization.•The Raman and resonance Raman properties of long-chain PBFDO polymers were revealed.•The calculation of electron excitation for a periodic system was completed by the first principles program CP2K.•The charge transfer and I-V curves of PBFDO devices with different sizes were studied by the first principles program Quantum ATK. Single-molecule plasmas are widely used in spectroscopic studies and plasma devices, and the organic conjugated molecular chain of poly (benzodifurandione) (PBFDO) has excellent electrical conductivity and unique electronic structure. Therefore, an in-depth theoretical study of the spectroscopic, charge transfer and electron transport properties of PBFDO polymers and the analysis of physical mechanisms are essential. In this work, the absorption spectra of neutral and charged PBFDO polymers of different sizes and periodic systems of PBFDO polymers are studied theoretically. The charge transfer modes of the different absorption peaks are also given. The Raman and resonance Raman properties of long-chain PBFDO polymers under 514 nm laser were revealed. The electron transport properties and Current-Voltage Characteristic (I-V) Curves of PBFDO devices were also investigated. This work will provide the necessary theoretical guidance for the application of PBFDO in the field of nanoscale optoelectronics and the design of devices.