Crystal growth, structural, optical and theoretical investigations of organic nonlinear optical crystal: 2-naphthalenol

Abstract

A good quality organic NLO single crystal of 2-Naphthalenol (2 N) are grown by slow solvent evaporation method. The grown 2 N crystal is analyzed with different characteristic studies such as single crystal XRD, UV, spectroscopic, and NLO. The grown 2 N crystal has above 80% of transmission throughout the visible and IR region. The HOMO–LUMO energy values and the molecular electrostatic potential and the polarizability properties of 2 N crystal are analyzed from DFT theory. The laser damage threshold value has been assessed using Nd:YAG laser as source. The 2 N crystal acquires 2.7 times higher SHG proficiency compared with KDP material.

Keywords:

• DFT
• hyperpolarizability
• NLO
• solution growth
• XRD