Paramagnetic States in Oxygen-Doped Boron Nitride Extend Light Harvesting and Photochemistry to the Deep Visible Region.

ABSTRACT: A family of boron nitride (BN)-based photocatalysts for solar fuel syntheses have recently emerged. Studies have shown that oxygen doping, leading to boron oxynitride (BNO), can extend light absorption to the visible range. However, the fundamental question surrounding the origin of enhanced light harvesting and the role of specific chemical states of oxygen in BNO photochemistry remains unanswered. Here, using an integrated experimental and first-principles-based computational approach, we demonstrate that paramagnetic isolated OB₃ states are paramount to inducing prominent red-shifted light absorption. Conversely, we highlight the diamagnetic nature of O-B-O states, which are shown to cause undesired larger band gaps and impaired photochemistry. This study elucidates the impor

SUBMITTER: Mistry EDR 

PROVIDER: S-EPMC10018733 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature