Reduced band gap in 2D-C3N4 nanosheets decorated with silver and gold adatoms

Abstract Two-dimensional materials have attracted significant attention due to their unique electronic properties. In this study, we investigate the effect of silver and gold adatoms on the band gap of graphitic carbon nitride (g-C 3 N 4 ) nanosheets (2D-C 3 N 4 ) using density functional theory. We examine several decorations with one-sided and two-sided combinations and find that the adsorption of gold and silver adatoms reduces the band gap of 2D-C 3 N 4 , which is consistent with experimental findings. Furthermore, we observe that all one-sided configurations are buckled. Our study provides insights into the electronic properties of 2D-C 3 N 4 nanosheets and their potential applications in optoelectronics.