Optical investigation, electric properties and DFT computational studies of a promising nonlinear optic hybrid material: 2-ammoniumbenzamide nitrate single crystal

• Published in: Journal of molecular structure 2022-02, Vol.1250, p.131697, Article 131697
• Main Authors: Bahrouni, Yahya, Hamdaoui, Nejeh, Rayssi, Ch, Ayed, Brahim
• Format: Article
• Language: English
• Subjects: Conductivity; DFT calculation; Impedance spectroscopy; NLO; Optical
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131697

•Transmission in the visible region suggest the role of 2-ABN in the NLO applications.•According to DFT calculations the βtot value revealing NLO behavior of 2-ABN crystal.•The impedance spectroscopy confirms the existence of semiconductor properties.•The equivalent circuit is modeled as a resistance (R1) in series with (R2//C).•The overlapping small polaron tunneling is the most suitable models for conduction. 2-ammoniumbenzamide nitrate (Fig. 1), abbreviated as 2-ABN, is a non-centrosymmetric compound which crystallizes in the orthorhombic system with P212121 space group. Recently, in 2018, We reported the synthesis and physico-chemical properties of a new non-centrosymmetric 2 ammoniumbenzamide trioxonitrate crystals (C7H9N2O) NO3 [1]. In this paper, the UV–Vis and emission properties are discussed. On other hand, the electrical properties of the compound were studied using impedance spectroscopy in the frequency and temperature range of 103 Hz–1 MHz and 297–392 K, respectively. The frequency dependence of the conductivity is interpreted in term of Jonschers law. The equivalent circuit is modeled by a combination of resistance (R1) in series with (R2//C) to explain the impedance results. The dielectric data were analyzed using complex electrical modulus at various temperatures. On account of the non-centrosymmetric geometry, we have computed the first hyper-polarizability β parameter for the nonlinear optic property of 2-ammoniumbenzamide nitrate with four DFT functionals viz B3LYP, Cam-B3LYP, LC-BLYP, and M06 using 6–311++G basis set. Further, the frontier molecular orbitals have been computed with B3LYP/6–311++G method and analyzed. Also, the TD-DFT calculations were performed at B3LYP/6–311++G to study the electronic transition and the theoretical UV–Vis spectra.