Strain-tuneable photocatalytic ability of BC6N monolayer: A first principle study

We explore the photocatalytic ability of honeycomb lattice of borocarbonitride (BC6N), investigating its optoelectronic properties and band-edge alignment based on hybrid density functional theory. We observe that along with pronounced visible absorbance, BC6N exhibits a good reducing ability. It is capable of depositing heavy metal ions, hydrogen fuel generation and carbon dioxide sequestration through photoelectrocatalysis. To broaden its applicability we further tune its redox ability using biaxial strain. We observe even a slight expansion makes this material capable of performing simultaneous oxidation and reduction, which is essential for waste management and hydrogen generation through spontaneous water splitting. In this study, we propose BC6N to be a promising potential candidate as metal-free two-dimensional (2D) photocatalyst and show ways to tune its applicability to address multiple environmental crises.