.png){kind=icon}
.png){kind=icon}
Return
Experimental and quantum chemical structure - property correlation revealing enhanced nonlinear optical response of lithium L-ascorbate dihydrate single crystals for photonics applications
.png){kind=icon}
PRE
AI
A
P
DOI：10.1016/j.molstruc.2026.146090.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Lithium L-Ascorbate Dihydrate (LLAD) single crystals were successfully grown using a slow evaporation-assisted slow cooling method, carefully optimized based on solubility profiling. The temperature window for crystal growth (48 degrees C - 42 degrees C) was identified from detailed solubility studies, enabling controlled supersaturation conditions and the development of high-quality crystals with low defect density. The crystalline perfection and phase purity are validated through single crystal and powdered X-ray diffraction, while Fourier Transform Infrared spectroscopy validated the molecular configuration. Optical analysis revealed a wide transparency window with an experimental bandgap of 3.95 eV, which is consistent with the theoretically calculated value of 3.5 eV, confirming its suitability for frequency conversion applications. Thermal analysis shows stability up to 102 degrees C, supporting device applicability. Quantum chemical studies indicates a high first (& Vcy; = 4.648 & times; 10-30 esu) and second (gamma = 5.553 & times; 10-37 esu) order hyperpolarizabilities, due to efficient intramolecular charge transfer, as revealed by Natural Bonding Orbital analysis as well. The laser damage threshold restricts the incident energy to 22 mJ, corresponding to an LDT value of 8.16 & times; 108 Wcm-2. The Kurtz-Perry powder method revealed that the second harmonic generation (SHG) efficiency is 1.38 +/- 0.04 times greater than that of the standard KDP material. Z-scan measurement further demonstrates a saturation absorption behaviour, a negative nonlinear refractive index (n2 = -4.279 & times; 10-9) and a significant third-order susceptibility (chi(3) = 9.198 & times; 10-7 esu.), confirming self-defocussing and optical switching capabilities. These findings establish LLAD as a promising candidate for photonic and laser-based optical applications.
Keywords:
Nonlinear optics
Second harmonic generation
Single crystals
Laser damage thereshold
Quantum chemical studies
Slow evaporation-assisted slow cooling
technique
Journal
IF:
4.7
Papers:
3.5W
Citations:
6.6W
Organization
Cited Papers