Investigation of Optical Properties of Polycarbonate/TiO2/ZnO Nanocomposite: Experimental and DFT Calculations

被引：0
|
作者：
Mehdi Eskandari
Mehrdad Najafi Liavali
Rasoul Malekfar
Pablo Taboada
机构：
[1] Tarbiat Modares University,Atomic and Molecular Physics Group, Department of Physics, Faculty of Basic Sciences
[2] Universidade de Santiago de Compostela,Colloids and Polymer Physics Group, Department of Particle Physics, Faculty of Physics, Campus Vida
来源：
Journal of Inorganic and Organometallic Polymers and Materials | 2020年 / 30卷
关键词：
Polycarbonate; Nanocomposite; Density Functional Theory (DFT); Quantum Espresso;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
In this study, nanocomposites films of polycarbonate/TiO2/ZnO nanoparticles with various weight percentages (5 and 10 wt%) were prepared. X-ray diffraction and FTIR spectroscopy were utilized to investigate the structure of the samples. The morphologies of nanocomposites were studied by scanning electron microscopy (SEM). Optical properties of the samples were studied by Raman and UV–Vis spectroscopy. The band gaps of nanocomposites were estimated using the Tauc method. The band gap of nanocomposite decreased when the weight percentage of nanoparticles increased. The band gaps of PC/TiO2, PC/ZnO and PC/TiO2/ZnO nanocomposites calculated by Density-functional theory (DFT) method are 3.28, 3.37 and 3.3 eV, respectively.
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页码：5283 / 5292
页数：9
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