Physicochemical properties of thiazole-based NLO crystal: An efficient material for optoelectronic applications

•Good quality BTC single crystals were grown by slow evaporation solution method.•The PL study revealed a sharp, high-intensity peak at 420 nm, indicating its potential application in blue light-emitting diodes.•Solvatochromic method revealed lower βCT and γCT values in methanol.•Electronic properties and HOMO-LUMO energies evaluated by TD-DFT calculations.•Z-scan study confirmed that the BTC crystal exhibits reverse saturable absorption and a self-defocusing effect.•BTC material exhibited good optical limiting (OL) behavior at 532 nm under the CW laser regime, showing an OL threshold value of 2.459 × 103 Wcm-2. A novel nonlinear optical material, benzyl 4-(p-tolyl)thiazole-2-carboxylate (BTC) was successfully synthesized, and BTC's single crystal was grown by the slow evaporation method. The crystal structure of BTC was elucidated using single-crystal X-ray diffraction (XRD) analysis, establishing its categorization as monoclinic with the P21 space group. Utilizing UV–Vis-NIR analysis, we examined the optical properties of BTC. This material unveiled a remarkable transparency throughout the visible region, hinting at its promising role in the realm of NLO devices. The photoluminescence study revealed a sharp, high-intensity peak at 420 nm in the BTC crystal, indicating its potential application in blue light-emitting diodes (LEDs). The experimental and theoretical absorption spectra of BTC in different solvents were studied, and this molecule exhibited a bathochromic shift (positive solvatochromism). The material's thermal stability was examined by thermogravimetric analysis (TGA), which revealed a notable thermal endurance of up to 184.8°C. DFT calculations were utilized to examine BTC's electronic structure and charge distribution, employing FMO, MEP, and NBO analyses. The Z-scan method was employed to investigate the NLO characteristics of BTC material. The findings revealed the χ(3) values of 3.34×10–8 esu. and an optical limiting threshold was observed at 2.459×103 Wcm-2, suggesting its potential for optical limiting applications. Furthermore, the static and dynamic nonlinear optical parameters (α, β, and γ) are calculated using TDHF calculations with a specific basis set. The overall findings suggest that BTC has promising properties for optoelectronic applications, making it a candidate for future device development. [Display omitted]