Dual-Opto-electronic evaluation, and dielectric profile investigation of organic NLO crystal; 4-Dimethylamino-4′-Nitrobiphenyl using computational tool

•The semi-transparent organic composite; 4-Dimethylamino-4′-Nitrobiphenyl crystal was fabricated.•The crystallographic, topological, chemical and Laser properties were interpreted.•Asymmetrical dislocation of charge levels enabled the NLO hyper active process in respective planes of crystal lattice.•The Z-scan measurements made to find the cause of SFG activity. [Display omitted] In this systematic work, the 4-Dimethylamino-4′-Nitrobiphenyl Semi organic single crystal was grown by slow evaporation method for evaluating non linear optical gradient. The molecular model for arranging interplanes of crystal was optimized and the raw crystal was cleaved for optimizing and determining optical axis. The as-prepared crystal was electro-optically, spectroscopically and theoretically evaluated. The XRD parameters ensured the crystal lattice (orthorhombic and space group (P212121)). The sub-planes were predicted using PDB files using Gaussian program. The molecular packing in orthorhombic crystal lattice was modeled and the linear refractive index (n0) was identified to be 1.715. The Nonlinear refractive index (n2) was measured as 4.961 × 10−8 cm2/W in accordance with inter-atomic attractive dispersion forces and the capability for SHG and THG was checked. The α-helical pattern for Phenyl-Phenyl frame was verified and the usage of N(CH3) torsional angle for face-to-face molecular plane stacking was estimated. The electro-optic impact was measured by knowing nonlinear absorption coefficient (β) (0.076 × 10−4 cm2/W). The parametric oscillating chemical potential enabling mechanism was validated from the assignment of ambi-polar scattering process observed. The electrical conductivity and photoluminescence activity was measured in terms of optical peaks. The amino group participation over the optical scattering nodal regions for generating radiation absorption process to fascinate optical endurance was studied. The chemical energy processing to acquire the chemical potential to operate light frequency amplification was thoroughly studied from observation of chemical shift over the molecular frame.