Journal of Physics and Chemistry of Solids ( IF 4 ) Pub Date : 2021-01-05 , DOI: 10.1016/j.jpcs.2020.109908 Hiral Raval , P.S. Raval , B.B. Parekh , M.J. Joshi
Single crystals of organic salt 2-Methylimidazole l-Tartrate (2MILT) have been grown by slow evaporation method from ethanol and water solution. Single crystal and Powder X-ray analysis confirms that the crystal structure belongs to monoclinic system. The quantum chemical calculation has been carried out with DFT function in ground state with Gaussian analysis software. The various parameters have been obtained and compared with experimental parameters. Presence of all functional group is in right composition have been confirmed through FTIR-ATR spectroscopy. The same has been confirmed with FT-Raman response and theoretical calculated values. The title compound shows good UV–Visible transmission of more than 80% throughout with cut-off wavelength of 245 nm. The HOMO-LUMO analysis has been also carried out with Gaussian. Good crystalline quality of 2MILT grown crystals have been confirmed through further analysis like Urbach energy, Extinction coefficients and other parameters. The salt decomposes in single phase at around 210 °C. The dielectric parameters like dielectric constant, dielectric loss, AC conductivity and Joncher's parameters have been investigated. Being Nonlinear Optical (NLO) crystal, the SHG of 2MILT have been found 1.81 times that of same particle size of KDP. The higher laser damage threshold of 10.2 GW/cm2 ensures the compatibility of crystal for NLO applications.
中文翻译:
NLO 2甲基咪唑-1-酒石酸盐(2MILT)晶体的物理性质的生长,实验和理论分析
有机盐2-甲基咪唑l的单晶-酒石酸盐(2MILT)已通过缓慢蒸发法从乙醇和水溶液中生长出来。单晶和粉末X射线分析证实该晶体结构属于单斜晶系。使用高斯分析软件在基态下使用DFT函数进行了量子化学计算。已获得各种参数并将其与实验参数进行比较。通过FTIR-ATR光谱法已经证实所有官能团的存在都是正确的组成。FT-拉曼响应和理论计算值也证实了这一点。标题化合物在245 nm的截止波长范围内始终显示出超过80%的良好的UV-可见光透射率。HOMO-LUMO分析也已用高斯进行。通过进一步的分析(例如Urbach能量,消光系数和其他参数),已经确认了2MILT生长晶体的良好晶体质量。盐在约210°C时单相分解。已经研究了介电参数,如介电常数,介电损耗,交流电导率和乔切尔参数。作为2LOLT的非线性光学(NLO)晶体,已发现相同KDP粒度的SHG是其1.81倍。更高的激光损伤阈值10.2 GW / cm 已发现2MILT的SHG是相同KDP粒径的SHG的1.81倍。更高的激光损伤阈值10.2 GW / cm 已发现2MILT的SHG是相同KDP粒径的SHG的1.81倍。更高的激光损伤阈值10.2 GW / cm2确保了晶体在NLO应用中的兼容性。