Crystal growth, DFT, optical, thermal and photoluminescence analyses of potassium L-ascorbate monohydrate crystal for optical applications

The potassium L-ascorbate monohydrate (KLAM) crystal was grown by slow evaporation technique. The EDX analysis shows the presence of chemical elements in the KLAM crystal. In d_norm surface, the red (− 0.721), blue (0.804), and white (zero) are used to denote the positive, negative, and neutral values of KLAM intermolecular interactions. The C–O–C stretching mode of the KLAM molecule is noted at 1123 cm⁻¹ in the FTIR spectrum. The KLAM crystal has no absorption in the Vis–NIR regions. The isoascorbate fragment is located on the LUMO orbital. The fragmentation orbitals (H, K, C and O) are caused by the partial density of states. The calculated dipole moment (μ) of KLAM is 15.7385 Debye. The chemical hardness is found to be 0.47 eV. The contact of H atoms with ring atoms causes the positive attraction in the KLAM molecule. All the oxygen atoms of KLAM possess electronegative charges. The electronic transition π (C3—C4) → π* (C1–O7) has stabilization energy value of 206.05 kJ/mol. The KDP and KLAM both have SHG output voltage of 30 mV and 33 mV, respectively. The emission spectrum was measured from 350 to 525 nm. TG/DTA analysis shows that the KLAM has two endothermic points at 134 and 600 ℃.