This study delves into the electronic properties of polyhydroxyalkanoates (PHAs), a class of biodegradable polymers. We focused on the relation- ship between crystallinity and the band gap energies in PHAs. A significant finding is the discovery of a band gap plateau, indicating a threshold in electronic properties as polymer chain length increases. Employing DFT cal- culations, we modeled the complexities of PHA polymers. The inclusion of the conductor-like polarizable continuum model (CPCM) provided insights into solvent effects. Our results reveal a strong negative correlation between crystallinity and band gap in both vacuum and CPCM environments. This study underscores the importance of structural order in influencing the elec- tronic properties of PHAs polymers.

Гораб Ф.Д. (науч. рук. Скорб Е.В.) Insight on relationship between crystallinity and band gap energies of polyhydroxyalkanoates polymers // Сборник тезисов докладов конгресса молодых ученых. Электронное издание. – СПб: Университет ИТМО, [2024]. URL: https://kmu.itmo.ru/digests/article/12017