Growth and physicochemical investigations on wide bandgap 2D polymeric amino acetic acid sulfato dilithium metal–organic framework

To design elevate high power lasers, enormous nonlinear efficiency with laser-induced damage thresholds (LIDTs) materials were required. The wide bandgap can significantly enhance the LIDTs of materials and the introduction of alkali cations would broaden the bandgap. Here we reported non-centrosymmetric alkali cation Li-based 2D polymeric amino acetic acid sulfato dilithium (ASDL) metal–organic framework. The single crystal XRD declared cell parameters of ASDL are good agreement with the reported value. Intermolecular interactions of ASDL molecule were investigated by Hirshfeld surface analysis. The presences of various functional groups have been confirmed by FTIR analysis. The energy values of highest occupied molecular orbital and lowest unoccupied molecular orbital are calculated. The experimental and theoretical bandgap values are 5.25 eV and 5.66 eV respectively. The dipole moment value is 32.9562 D and the first-order hyperpolarizability was 7.678 × 10⁻³⁰ esu, which is ten times higher compared to the reference urea molecule. The nonlinear efficiency was 2.6 times and LIDT was six times higher than KDP. The title compound is thermally stable upto 270 °C assessed by thermogravimetric and differential thermal analysis. The mechanical stability of the crystal was analyzed using Vickers hardness test. The dielectric study was carried out to find the of charge distribution within the ASDL crystal. Some electric field and solid-state parameters are calculated. Thus, properties of ASDL crystals may applicable for high-power lasers generation.