Growth, optical, electrical properties and DFT studies on piperidinium 4-nitrophenolate NLO single crystal in acetone

Abstract

Piperidinium 4-nitrophenolate (P4NP) has been grown successfully with good optical quality and dimension of 35x5x3 mm3 in acetone solvent. The unit cell dimension and space group of grown P4NP crystal were examined by single crystal X-ray diffraction technique. We present experimental and theoretical studies on the molecular structure, nonlinear optical (NLO), electronic structural and UV spectral analysis for the grown crystal was determined using the density functional method (DFT/B3LYP) with a basis set of 6–311++G (d, p). The fluorescence spectral analysis was performed on P4NP crystal. The powder SHG efficiency of P4NP crystal was estimated and it is 1.86 times superior to the standard urea. Dielectric constant and complex impedance of P4NP were examined as a function of frequency at various temperatures. The computed HOMO and LUMO energies, DOS as well as the MESP, demonstrate that the charge transfer happens within the P4NP molecule. The computed findings were used to generate the UV spectra and nonlinear optical behavior of P4NP crystal which are in well accordance with the experimental results.