选区衍射
材料科学
傅里叶变换红外光谱
密度泛函理论
带隙
硫化镉
量子点
分析化学(期刊)
高分辨率透射电子显微镜
扫描电子显微镜
透射电子显微镜
化学
纳米技术
化学工程
光电子学
有机化学
计算化学
工程类
冶金
复合材料
作者
Ata Ur Rehman,Muhammad Ikram,Ali Haider,Muhammad Asif Raza,Tahira Shujah,Misbah Naz,Anwar Ul-Hamıd,Iram Shahzadi,Souraya Goumri‐Said,Mohammed Benali Kanoun,Walid Nabgan
出处
期刊:ACS omega
[American Chemical Society]
日期:2022-12-09
卷期号:7 (50): 46325-46336
被引量:1
标识
DOI:10.1021/acsomega.2c04862
摘要
In this study, cadmium sulfide (CdS) quantum dots (QDs) and barium (Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal technique. The basic purpose of this work is to degrade methylene blue (MB) dye and evaluate density functional theory (DFT). The synthesized samples were characterized through X-ray powder diffraction (XRD), selected area electron diffraction (SAED), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), high-resolution transmission electron microscopy (HR-TEM), UV-vis spectrophotometer, PL, and density functional theory (DFT). The XRD (structural analysis) confirmed that the hexagonal crystal structure and crystallinity increased upon doping. Selected area electron diffraction (SAED) analysis confirmed the polycrystalline nature of the prepared QDs. The functional groups have been investigated using FTIR analysis. The surface and structural morphologies of the synthesized specimen have been investigated by applying TEM and FE-SEM, and it was found to exhibit the topology of QDs. In addition, optical characteristics have been investigated via UV-vis absorption spectroscopy, which exhibited a bathochromic shift (red shift) as a consequence of the reduction of the band-gap energy upon doping from 2.56 to 2.38 eV. PL analysis was used to observe the electron-hole recombination rate. Moreover, the electronic and optical properties of Ba-doped CdS were further explored using density functional theory. Pristine and Ba-doped QDs exhibit sufficient catalytic activity (CA) against the MB dye in all media as 62.59, 70.15, and 72.74% in neutral, basic, and acidic solutions, respectively.
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