Insight on relationship between crystallinity and band gap energies of polyhydroxyalkanoates polymers

Abstract

This study explores the electronic properties of polyhydroxyalkanoates (PHAs), a class of biodegradable polymers. The focus lies in examining the relationship between crystallinity and band gap energies in PHAs. A notable discovery is the identification of a band gap plateau, suggesting a threshold in electronic properties with increasing polymer chain length. DFT calculations were employed to model the complexities of PHA polymers, with the conductor-like polarizable continuum model (CPCM) offering insights into solvent effects. The results demonstrate a strong negative correlation between crystallinity and band gap in both vacuum and CPCM environments. This study underscores the significance of structural order in shaping the electronic properties of PHAs, paving the way for the development of sustainable polymeric materials for various applications.