Vol.:(0123456789) 1 3 Applied Physics A (2020) 126:855 https://doi.org/10.1007/s00339-020-04039-7 Novel nitro based chalcone derivative single crystals: characterization on structural, linear optical, thermal, and third‑order nonlinear optical properties Shobha R. Prabhu 1  · Vinay Parol 2  · V. Upadhyaya 2  · A. Jayarama 3,4  · Shivaraj R. Maidur 5  · Parutagouda Shankaragouda Patil 5 Received: 24 June 2020 / Accepted: 30 September 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020 Abstract Crystals of “(2E)-1-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one” (NPTMP) are grown by slow solvent evapo- ration technique. The compound purity and presence of functional group elements in the material were identified from the spectroscopic techniques (FT-IR and ˡH-NMR). The single-phase formation in the bulk powder crystalline sample has been confirmed from powder XRD analysis. The intermolecular interaction and structure-related parameters were obtained and analyzed by utilizing single-crystal XRD data. Using single-crystal XRD data (CIF file), display of the intermolecular inter- actions and contribution of H···H and H···O/O···H interaction have been obtained. The molecule is mapped over dnorm, de, di, curvedness, shape index, and electrostatic potential by generating the Hirshfeld’s surface of NPTMP molecule. The linear optical absorbance and optical bandgap of the material have been confirmed by UV–VIS–NIR spectroscopic technique. The thermal stability of the crystal NPTMP is obtained from TGA/DTA/DSC techniques. The surface morphology of the crystal is collected from scanning electron microscopy (SEM) and the electronic contribution of hyperpolarizability parameters is obtained from MOPAC 2016 software. The third-order nonlinear optical properties were studied by the Z-scan technique using CW DPSS laser operating at 532 nm wavelength. The molecule exhibits a comparatively moderate optical limiting response due to reverse saturable absorption (RSA). Keywords Chalcone derivatives · Single-crystal XRD · Nonlinear optical materials · Z-scan technique · Optical limiting 1 Introduction Optical nonlinearity is the key factor in lasers and pho- tonics applications. Even though nonlinear optical effects were discovered before the invention of the laser [ 1], from the past few decades, nonlinear optics is one of the interesting research areas in the scientific community due to fundamental applications such as lasers, optoe- lectronics, optical communication, data storage systems and so on [2–5]. Nonlinear optical (NLO) properties are distinguished into second-order and third-order optical nonlinearity based on the symmetry of the crystals. The applications are based on the order of optical nonlinearity. For second order, the medium is crystal; many inorganic/ organic crystals were used and some standard materials are like KTP (Potassium Titanyl Phosphate) [ 6], ADP (Ammonium Dihydrogen Phosphate) [7], BBO (β-barium borate) [ 8], and DAST (trans-4′ -(dimethylamino)- N- methyl-4-stilbazolium tosylate) [9]. Even for third-order * Shobha R. Prabhu shobharamdas77@gmail.com; shobha_ramdas@yahoo.co.in * V. Upadhyaya v.upadhyaya@manipal.edu 1 Department of Physics, NMAM Institute of Technology, Nitte, Karkala, Karnataka 574110, India 2 Department of Physics, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal 576104, India 3 Department of Physics, Alva’s Institute of Engineering and Technology, Moodbidri 574225, India 4 Department of PG Physics, Alva’s College, Moodbidri 574227, India 5 Department of Engineering Physics, K.L.E. Institute of Technology, Hubballi 580027, Karnataka, India