Department of Physics, Khadir Mohideen College, Adirampattinam, Tamilnadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:1135-43. doi: 10.1016/j.saa.2013.09.030. Epub 2013 Sep 13.
In this work, pure and singe phase SnO2 Nano powder is successfully prepared by simple sol-gel combustion route. The photo luminescence and XRD measurements are made and compared the geometrical parameters with calculated values. The FT-IR and FT-Raman spectra are recorded and the fundamental frequencies are assigned. The optimized parameters and the frequencies are calculated using HF and DFT (LSDA, B3LYP and B3PW91) theory in bulk phase of SnO2 and are compared with its Nano phase. The vibrational frequency pattern in nano phase gets realigned and the frequencies are shifted up to higher region of spectra when compared with bulk phase. The NMR and UV-Visible spectra are simulated and analyzed. Transmittance studies showed that the HOMO-LUMO band gap (Kubo gap) is reduced from 3.47 eV to 3.04 eV while it is heated up to 800°C. The Photoluminescence spectra of SnO2 powder showed a peak shift towards lower energy side with the change of Kubo gap from 3.73 eV to 3.229 eV for as-prepared and heated up to 800°C.
在这项工作中，我们成功地通过简单的溶胶-凝胶燃烧法制备了纯单相 SnO2 纳米粉末。我们进行了光致发光和 X 射线衍射测量，并比较了几何参数与计算值。我们记录了 FT-IR 和 FT-Raman 光谱，并对基频进行了分配。我们使用 HF 和 DFT（LSDA、B3LYP 和 B3PW91）理论在 SnO2 的体相上计算了优化参数和频率，并将其与纳米相进行了比较。纳米相中的振动频率模式重新排列，与体相相比，频率向光谱的较高区域移动。我们还模拟和分析了 NMR 和 UV-Visible 光谱。透过率研究表明，HOMO-LUMO 带隙（Kubo 带隙）从 3.47 eV 降低到 3.04 eV，而当加热到 800°C 时，Kubo 带隙从 3.73 eV 降低到 3.229 eV。SnO2 粉末的光致发光光谱随着 Kubo 带隙从 3.73 eV 降低到 3.229 eV（对于制备好的和加热到 800°C 的样品），表现出向低能量侧的峰值位移。
