Perumalsamy R, Kaviyarasu K, Nivetha S, Ayeshamariam A, Punithavelan N, Letsholathebe Douglas, Ramalingam G, Jayachandran M
Research and Development Centre, Bharathidasan University, Tiruchirappalli 620024, India.
UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology Laboratories, College of Graduate Studies, University of South Africa (UNISA), Muckleneuk Ridge, P.O. Box 392, Pretoria, 0003, South Africa.
J Nanosci Nanotechnol. 2019 Jun 1;19(6):3511-3518. doi: 10.1166/jnn.2019.16097.
Unadulterated and scorch stage In₂SnO₃ nanopowder is effectively arranged with the doping proportion of 80-20% (In₂O₃-Sn) by simple sol-gel combustion direction. The material is characterized by XRD measurements and their geometrical parameters are compared with calculated values. The FT-IR and NMR spectra are recorded in both bulk and nanophase and FT-Raman spectrum is recorded in bulk phase and the fundamental frequencies are assigned. The optimized parameters and the frequencies are calculated using HF and DFT (B3LYP, B3PW91 and MPW1PW91) theory in bulk phase of In₂SnO₃ and are compared with its nanophase. The vibrational frequency pattern in nanophase gets realigned and the frequencies are shifted up and down little bit to the region of spectra when compared with bulk phase. The UV-visible spectrum is simulated and analyzed. The frontier molecular orbital analysis has been carried out and the values of the HOMO-LUMO bandgap () explore the optical and electronic characteristics of the In₂SnO₃. Structural studies by XRD showed the crystallite sizes of the particles. The atomic arrangement in the grain boundary seems to be somewhat different from regular periodic arrangement whereas inside the grain there is a good periodic arrangement of atoms. Above 10 mol% Sn ions, 15 mol% Sn ions, 20 mol% Sn ions to 50 mol% Sn ions form correlated clusters, 20 mol% Sn ions which lead to broadening. These EPR spectra were formed to contain two different components, one from the single isolated ions and the other from the clusters. The transition is observed for different composition increase with decreasing grain size.
纯净和烧焦阶段的In₂SnO₃纳米粉末通过简单的溶胶 - 凝胶燃烧法以80 - 20%（In₂O₃ - Sn）的掺杂比例有效制备。通过XRD测量对该材料进行表征，并将其几何参数与计算值进行比较。在体相和纳米相中记录FT - IR和NMR光谱，在体相中记录FT - Raman光谱并指定基频。使用HF和DFT（B3LYP、B3PW91和MPW1PW91）理论在In₂SnO₃的体相中计算优化参数和频率，并与纳米相进行比较。与体相相比，纳米相中的振动频率模式重新排列，频率在光谱区域上下略有移动。对紫外 - 可见光谱进行了模拟和分析。进行了前沿分子轨道分析，HOMO - LUMO带隙值（）探索了In₂SnO₃的光学和电子特性。XRD的结构研究显示了颗粒的微晶尺寸。晶界处的原子排列似乎与规则的周期性排列有些不同，而晶粒内部原子有良好的周期性排列。高于10摩尔%的Sn离子、15摩尔%的Sn离子、20摩尔%的Sn离子至50摩尔%的Sn离子形成相关簇，20摩尔%的Sn离子导致谱线展宽。这些EPR光谱由两个不同的成分组成，一个来自单个孤立离子，另一个来自簇。观察到随着晶粒尺寸减小，不同组成的跃迁增加。
