Ab-initio study of L-Tartaric Acid (LTA) single crystal for NLO application

• A single crystal of good crystalline perfection (FWHM=25 arcsec).
• Comparatively higher SHG efficiency (6.61) confirms good NLO properties.
• Electrically, thermally and mechanically efficient for NLO devices.

Single crystals of LTA were grown by slow evaporation solution technique (SEST). Powder X-ray diffractometry (PXRD) confirmed the monoclinic crystal structure, whereas the high resolution X-ray diffractometry (HRXRD) ascertained the good crystalline perfection (FWHM=25 arcsec) of the as-grown single crystal. Optical study demonstrated the high optical transparency (85%). Photoluminescence (PL) spectroscopy illustrated the PL-emission at λ=388 nm and optical band gap ~3.2 eV. The SHG efficiency of LTA single crystal (6.61) is comparatively greater than the referenced (KDP) single crystal (6.08). Thermal analysis revealed that the crystal is thermally stable up to ~170 °C. The calculated value of the activation energy (ΔE) and corrected hardness (H0) for the crystal were found to be equal to 1.16 eV and 46.66 kg/mm2, respectively. The as-grown LTA single crystals can be used as a potential candidate for NLO material as well as in electronic and optoelectronic devices.