Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC3 monolayer: A Promising Candidate for Metal-free Photocatalysts.

Abstract

By employing first-principles computations and particle-swarm optimization calculations, we theoretically confirmed the honeycomb geometry of experimentally realized BC3 sheet, which is constructed by the hexagonal carbon-ring fragments surrounded by six boron atoms and has pronounced thermodynamic stabilities. Remarkably, the computations also demonstrate the visible-light absorption, high carrier mobilities, and promising reduction and oxidation capacities of the BC3 monolayer, indicating its efficient absorption of solar radiation, fast migration of electron and holes, and excellent capabilities of photoinduced carriers in a photocatalytic process, respectively. Additionally, its indirect band gap, spatially separated charge distributions, and great difference in mobilities of electrons and holes should lead to the restricted recombination of photoactivated e––h+ pairs within BC3 monolayer. All above-mentioned characteristics suggest that the honeycomb BC3 monolayer should be a recommendable candidate for metal-free photocatalysts, which is worthy of further verifications and explorations in experimental studies.