• R. Markkandan
• S. Sivaraman

Single crystals of strontium dihydrogen diphthalate (SDP) were grown by the slow evaporation solution growth technique. The structure is elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to an orthorhombic system with noncentrosymmetric space group Cmc21. The cell parameters are, a = 28.400(10)Å,b = 8.758(3)Å, c = 6.953(2)Å, V = 1729.55(10)Å and Z = 4. The functional groups present in the molecule are identified by FT-IR stretching and bending frequencies. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis and the simulated X-ray diffraction (XRD) closely matches the experimental one with varied intensity patterns. The scanning electron microscopy study reveals the surface morphology of the grown crystal. The presence of Sr(II) in the specimen is confirmed by the Energy dispersive X-ray spectroscopy. The experimental band gap energy is estimated by the application of the Kubelka–Munk algorithm and the theoretical energy is determined by electronic band structure. The calculated band structure and the density of states of SDP suggest that its direct band gap energy is 3.95 eV, showing a reasonable agreement with the experimental value. Electronic structure is probed by first-principle study, carried out using the structural parameters of the single crystal. The investigation of the intermolecular interactions and crystal packing via Hirshfeld surface analysis, based on single-crystal XRD, reveals that the close contacts are associated with molecular interactions. The relative second harmonic generation (SHG) efficiency measurements reveal that efficiency of SDP is comparable to that of KDP

Second harmonic generation, Hirshfeld surface analysis, Band structure

"Crystal growth, Structure and Characterization of NLO active Strontium Dihydrogen Diphthalate ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.483-492, May-2019, Available :http://www.jetir.org/papers/JETIR1905078.pdf

"Crystal growth, Structure and Characterization of NLO active Strontium Dihydrogen Diphthalate ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp483-492, May-2019, Available at : http://www.jetir.org/papers/JETIR1905078.pdf