Investigations of electronic and nonlinear optical properties of single alkali metal adsorbed graphene, graphyne and graphdiyne systems by first-principles calculations

Novel carbon-based nonlinear optical (NLO) materials were designed by doping single alkali metal atoms into the surface of graphdiyne (GDY), rather than graphene and graphyne, because AM@GDY (AM = Li, Na, K) possesses an exceptionally high first hyperpolarizability (β_tot), especially in the case of K@GDY.