Structural, electrical, ferroelectric and mechanical properties with Hirshfeld surface analysis of novel NLO semiorganic sodium p-nitrophenolate dihydrate piezoelectric single crystal

Abstract

Novel non-linear sodium para-nitrophenolate dihydrate (SPNPD) single crystals were grown by controlled evaporation method. Various functional groups and chemical bonding were identified by FTIR and Raman analysis. Hirshfeld surface and fingerprint plot were drawn and analyzed for the intermolecular interactions present in crystal structure. UV-visible studies indicate the high transmittance of crystals in visible region with a wide band gap 6.12 eV. In photoluminescence spectrum, a sharp broad emission peak centered at 525 nm indicates green emission. In dielectric study a broad peak with low dielectric constant value was observed at 34 °C which may be due to ferroelectric to paraelectric transition. Piezoelectricity was confirmed by determining the piezoelectric charge coefficient (d 33 =2.24 pC/N). The hysteresis loop with values of remnant polarization and coercive field as 2.67 µC/cm 2 and 7.43 kV/cm, respectively. Piezo-/ferroelectricity were reported for the first time in p-nitrophenolate based compounds. SHG efficiency of this material was found to be 4.15 times of that of KDP. Mechanical strength was confirmed from Vicker's microhardness study and voids volume. Thus promising piezoelectric, ferroelectric behavior of material along with high SHG efficiency and low dielectric constant, established SPNPD as a potential material for transducer, optoelectronics and nonvolatile memory devices applications.

Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8-methoxy-1H-benzo[f]chromene-2-carbonitrile

“…The HFSs for the compound 4 have been figured out via a "d norm" descriptor, which clarifies two aspects: (i) "de" is the distance between any surface-point adjacent to the interior-atom, (ii) "di" illustrates the distance between the surface-point closest to the external atom. That is represented equationally as (dnorm = (di − r vdW i) /r vdW i + (de − r vdW e)/r vdW e) based on the Van der Waals ratio of the atom, which is also another important parameter for representing HFS [39]. The r vdW i and r vdW e refer to Van der Waals' radii of the adjacent two interior and exterior atoms via the molecular surface.…”

“…Consequently, splitting the surface into two patches, which tend to the interactions, occurs between adjacent particles. The large flat areas which are outlined by red mean areas lacking stacking π•••π interactions with a contribution% = 2% [39]. All computational simulations for compound 4 have been calculated in DFT with a B3LYP/6-311++G(d,p) basis set.…”

Theoretical study of substituent effects on electride characteristics and the nonlinear optical properties of Li@calix[4]pyrrole

“…During the past few decades, nonlinear optic (NLO) materials have made rapid progress in terms of both theoretical research and experimentation and have become an important component in the elds of optics and electricity. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] With the research, design and improvement of new nonlinear optical materials, various methods for increasing nonlinear optical responses have been proposed. [21][22][23][24][25][26][27][28][29][30][31] Electrides are a novel kind of ionic compound in which electrons serve as the anions.…”

Crystal structures and Hirshfeld surface analysis of [κ2-P,N-{(C6H5)2(C5H5N)P}Re(CO)3Br]·2CHCl3 and the product of its reaction with piperidine, [P-{(C6H5)2(C5H5N)P}(C5H11N)Re(CO)3Br]

“…In this d norm view (Fig. 5a), blue represents the longest distances while the shortest distances are depicted as red spots (Dalal et al, 2015).…”