Silver nanoparticles with 4,4′-dicyanamidobiphenyl ligand: Synthesis, photoluminescent and electroluminescent properties and DFT calculations

In this research, a new complex of 4,4′-dicyanamidobiphenyl (bpH2) ligand, Ag(bpH) has been synthesized and characterized by FT-IR, UV–Vis spectroscopies, and elemental analysis. The morphology and size of complex were determined by the scanning electron microscopy (SEM) image. The diameter of the complex was about 61 nm and the nanoparticles were spherical. TGA result indicated that this complex was thermally stable. Also, photoluminescent and electroluminescent properties of Ag(bpH) were reported. The blue–green light emission was observed by fabricating double-layer devices using Ag(bpH) as electron-transport and NPB as hole-transport material. In addition, this complex was optimized by B3LYP/LANL2DZ method. The calculated FT-IR and UV–Vis data are in better agreement with the experimental results. In addition to DFT calculations, natural bond orbital (NBO) was also performed at the same level of theory.