Abstract
Good quality and bulk size single crystal (size: 20×13×8mm3) of bis(glycine) lithium nitrate (BGLiN) was grown by a slow evaporation solution technique from the aqueous solutions at constant temperature i.e. 27°C using synthesized materials. Crystal system and lattice parameters were determined by single crystals as well as powder X-ray diffraction analysis. The lattice parameters of the titled compound are a=10.0223Å, b=5.0343Å, c=17.0510Å, and V=860.312Å3 and it crystallized in an orthorhombic system with space group Pca21 obtained by single crystal XRD. Elemental composition was confirmed by energy dispersive X-ray spectroscopic analysis. Optical absorption spectrum was recorded and various optical parameters such as optical transmission (~60%), and optical band gap (4.998eV) were calculated. Photoluminescence study shows that the grown crystal is free from major defects. Crystalline perfection of the grown crystal was assessed and found good. Ground state optimized geometry has been obtained by using DFT with 6-31G(d,p) basis set. HOMO and LUMO energy gap was found to be 6.01eV and dipole moment was 1.65D.
Ground state optimized geometry of bis(glycine) lithium nitrate (BGLiN). [Display omitted]
•Bulk crystal growth of BGLiN was done by a SEST method.•Optical studies confirm that the grown crystals can be good candidate for optical devices.•Second harmonic generation was confirmed from green output from the crystal.•HRXRD studies confirm that the grown BGLiN crystals are of good quality.•HOMO and LUMO analysis was performed by a DFT approach.