LAUSR

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Agcenter, GY@Agside, GY@2Agperpendicular, GY@2Agabove, and GY@3Agcenter is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Agcenter, 2GY@Agside, 2GY@2Agperpendicular, 2GY@2Agabove, and 2GY@3Agcenter. The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λmax), binding energy (Eb), dipole moment (μ), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy (EVI) and electrical conductivity (σ) have been investigated. Infrared (IR), non-covalent interaction (NCI) analysis accompanied by isosurface are performed to study the vibrational frequencies and type of interaction. Doping strategies in all complexes impressively reformed charge transfer characteristics such as narrowing band gap (Eg) in the range of 2.58–4.73 eV and enhanced λmax lying in the range of 368–536 nm as compared to pure GY with 5.78 eV Eg and 265 nm λmax for (GY@Agcenter–GY@3Agcenter). In the case of (2GY@Agcenter–2GY@3Agcenter), when compared to 2GY with 5.58 eV Eg and 275 nm absorption, maximum doping techniques have more effectively modified λmax in the region of 400–548 nm and Eg, which is in the order of 2.55–4.62 eV. GY@3Agcenter and 2GY@3Agcenter reflected a noteworthy increment in linear polarizability αO (436.90 au) and (586 au) and the first hyperpolarizability βO (5048.77 au) and (17 270 au) because of their lowest excitation energy (ΔE) when studied in comparison with GY (αO = 281.54 and βO = 0.21 au) and 2GY surface (αO = 416 and βO = 0.06 au). Focusing on harmony between the tiny Ag clusters and graphyne surface as well as their influences on NLO properties, graphyne doping using its two-unit cells (2GY) is found to be expedient for the development of future nanoscale devices.