Investigation on Optical, Electrical, Third Harmonic Generation and Hirshfeld Analysis Characteristics of Novel Organic 3‐Amino‐1H‐1,2,4‐Triazole 3,5‐Dinitrobenzoic Acid Monohydrate (3ATDM) Crystal for Nonlinear Optical (NLO) Applications

Abstract

AbstractThe organic 3‐amino‐1H‐1,2,4‐triazole 3,5‐dinitrobenzoic acid monohydrate (C9 H10 N6 O7) (H2O) (3ATDM) single crystal is synthesized and grown using the slow evaporation solution technique (SEST), for the first time. Single crystal X‐ray diffraction (SXRD) analysis indicated that the 3ATDM crystal has the characteristics of the noncentrosymmetric Pc space group of the monoclinic crystal system. The crystal have good optical characteristics as observed using UV‐visible‐near infrared (NIR) analysis; the transmittance wavelength region is in the range of 200–1000 nm. Sharp emission peaks are observed in the photoluminescence spectrum; this is indicative of ultraviolet (UV) emission. Thermogravimetric and differential thermal analysis (TG‐DTA) is used to evaluate the thermal behavior. The 3ATDM crystal is thermally stable up to 207 °C; the first endothermic peak appeared at 150 °C. The dielectric loss (tan δ) and dielectric constant (ε') are measured as a function of frequency. Vickers microhardness analysis is used to characterize the mechanical strength of the 3ATDM crystal. The third‐order nonlinear optical properties such as absorption coefficient (β), refractive index (n2), and susceptibility (χ (3)) are evaluated through the Z‐scan technique at 532 nm, using a continuous wave (CW) solid‐state laser.