A Combined Experimental and Theoretical Investigations on N,N′-Diphenylguanidine Based Single Crystals For Nonlinear Optical Applications

Good quality N,N′-Diphenylguanidine based nonlinear optical single crystals were grown by slow evaporation technique. The cell parameters and space group were confirmed by single crystal X-ray diffraction analysis. The UV-vis study was carried out to assess the transmittance of the title crystals. The optical band gap was determined from the UV-vis analysis. The HOMO-LUMO analysis was carried out using DFT calculations. The presence of second harmonic generation (SHG) was confirmed by Kurtz-Perry powder technique. The existence of microscopic nonlinear optical property was investigated using DFT analysis. The laser and mechanical stability was studied by laser damage threshold (LDT) and Vicker's microhardness analysis.