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

被引：6

作者：

Eskandari, Mehdi ^{[1
,2
]}

Najafi Liavali, Mehrdad ^{[1
]}

Malekfar, Rasoul ^{[1
]}

Taboada, Pablo ^{[2
]}

机构：

[1] Tarbiat Modares Univ, Atom & Mol Phys Grp, Dept Phys, Fac Basic Sci, POB 14115-175, Tehran, Iran

[2] Univ Santiago de Compostela, Colloids & Polymer Phys Grp, Dept Particle Phys, Fac Phys, Campus Vida, Santiago 15782, Spain

来源：

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2020年 / 30卷 / 12期

关键词：

Polycarbonate; Nanocomposite; Density Functional Theory (DFT); Quantum Espresso; PHOTOCATALYTIC ACTIVITY; RAMAN-SPECTRUM; NANOPARTICLES; COMPOSITE; DISPERSION; GRAPHENE; BEHAVIOR; ACID;

D O I：

10.1007/s10904-020-01644-0

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

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.

引用

页码：5283 / 5292

页数：10

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