Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study

The nonlinear optical (NLO) properties of gold (Au) doped graphyne (GY) complexes are the subject of this quantum mechanical investigation. Detailed profiling of GY@Au_center, GY@Au_side, GY@2Au_above,GY@2Au_{perpendicular}, and GY@3Au_center is accomplished at CAM-B3LYP/LANL2DZ. The differential influence of various GY based complexes on molecular geometry, vertical ionization energy (VIE), interaction energy (E_int), frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λ_max), molecular electrostatic potential (MEP), electron density distribution map (EDDM), transition density matrix (TDM), dipole moment (μ) and non-linear optical (NLO) properties have been investigated. Non-covalent interaction (NCI) analysis has been done to explore the sort of interactions in designed complexes. The vibrational frequencies are probed via infrared (IR) analysis. Doping tactics in all complexes dramatically changed charge carrier properties, such as shrinking band gap (Eg) and increasing λ_max in the range of 3.97-5.58 eV and 288-562 nm respectively, compared to pure GY with 5.78 eV Eg and 265 nm λ_max. When compared to GY (α_O = 281.54 andβ_O = 0.21 au), GY@3Au_center exhibited a significant increase in static mean polarizability (α_O = 415 au) and the mean first hyperpolarizability (β_o = 3652 au) attributable to its lowest excitation energy (ΔE). GY doping has been discovered to be advantageous for designing potential nanoscale devices by focusing on the symphony between small Au clusters and GY and their impacts on NLO aspects.