Ravi Sarath, Sreedharan Rakhi, Raghi K R, Manoj Kumar T K, Naseema K
School of Pure and Applied Physics, Payyanur Campus, Kannur University, 670327 Kerala, India.
School of Chemical Sciences, Payyanur Campus, Kannur University, 670327 Kerala, India; Indian Institute of Information Technology and Management, Trivandrum 695581, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Mar 15;249:119304. doi: 10.1016/j.saa.2020.119304. Epub 2020 Dec 11.
An organic non-linear optical (NLO) crystal of Quinolinium 3,5-dinitrobenzoate (DNBAQ) was synthesized and good quality single crystals of DNBAQ were grown by conventional slow evaporation solution growth technique. Single crystal XRD was utilized to confirm the formation of the charge transfer complex. The crystalline property and the presence of required functional groups was verified employing Powder XRD and FTIR spectral analysis. UV-Vis-NIR and Fluorescence study was performed to determine the optical transmittance and the emission property of the grown crystal. The thermal, mechanical and surface damage threshold stability of the complex was analysed using thermal studies, Vicker's micro hardness studies and Laser damage threshold measurement. The solid state parameter of electronic polarizability of DNBAQ compound was computed through dielectric studies. The non-linear optical characterizations like Kurtz Perry powder technique and Z-Scan technique ensures the non-linear optical activity of the compound. The frequency conversion efficiency of the grown crystal was estimated to be 70% that of the standard Potassium Dihydrogen Phosphate (KDP). Z-Scan analysis confirms the suitability of the grown crystal for optical limiting and switching applications. Quantum chemical studies were adopted on the optimized geometry of DNBAQ molecule using Density Functional Theory (DFT). Frontier Molecular Orbital (FMO) analysis and Molecular Electrostatic Potential (MEP) analysis were performed. The non-linear optical behaviour of the complex was established by evaluating dipole moment, polarizability and hyperpolarizability features. All the above results confirm the resourceful candidature of DNBAQ material for optoelectronic and photonic applications.
合成了喹啉鎓3,5 - 二硝基苯甲酸盐（DNBAQ）的有机非线性光学（NLO）晶体，并通过传统的缓慢蒸发溶液生长技术生长出高质量的DNBAQ单晶。利用单晶X射线衍射（XRD）来确认电荷转移复合物的形成。采用粉末XRD和傅里叶变换红外光谱（FTIR）分析来验证晶体性质和所需官能团的存在。进行紫外 - 可见 - 近红外（UV - Vis - NIR）和荧光研究以确定生长晶体的光学透过率和发射性质。使用热学研究、维氏显微硬度研究和激光损伤阈值测量来分析该复合物的热稳定性、机械稳定性和表面损伤阈值稳定性。通过介电研究计算了DNBAQ化合物的电子极化率的固态参数。诸如库尔茨 - 佩里粉末技术和Z - 扫描技术等非线性光学表征确保了该化合物的非线性光学活性。生长晶体的频率转换效率估计为标准磷酸二氢钾（KDP）的70%。Z - 扫描分析证实了生长晶体适用于光限幅和光开关应用。使用密度泛函理论（DFT）对DNBAQ分子的优化几何结构进行了量子化学研究。进行了前沿分子轨道（FMO）分析和分子静电势（MEP）分析。通过评估偶极矩、极化率和超极化率特征确定了该复合物的非线性光学行为。上述所有结果证实了DNBAQ材料在光电子和光子应用方面的丰富潜力。
