- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Synthesis, DFT studies, fabrication, and optical characterization of the [ZnCMC] <sup>TF</sup> polymer (organic/inorganic) as an optoelectronic device
摘要： A novel carboxymethyl cellulose zinc thin film [ZnCMC]TF was fabricated using the sol–gel technique. Different characterization techniques such as Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, ultraviolet–visible spectroscopy (UV-Vis), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), and the optical properties were used to study the properties of [ZnCMC]TF. The molecular structure, FTIR, and optical properties were optimized. The Raman spectrum of the [ZnCMC]TF complex shows several bands in the range of 72–556 cm?1 due to (nZn–O) stretching and (Zn–O) bending, which is an obvious distinction between the FTIR and Raman spectra of [ZnCMC]TF. The optimization was performed using density functional theory (DFT) by DMol3 and Cambridge Serial Total Energy Package (CASTEP) program. The chemical structure was confirmed by spectroscopic and structural properties for both CMC and [ZnCMC]TF; the XRD results showed the same crystal structure (Monoclinic 2). [ZnCMC]TF has a larger grain size than CMC and has a similar behavior in the optical gap energy. The optical constants increased with increasing photon energy, refractive index n, absorption index k, and optical conductivity. The SEM images provide very good evidence in favor of the reaction of zinc transition metal with CMC for the formation of the [ZnCMC]TF complex. The resulting [CMC] spherical thin film and the [ZnCMC]TF polymeric nanorods were examined by different techniques including TEM and EDX. The optical properties obtained from the simulated FTIR, XRD, and CASTEP are in good agreement with those obtained from the experimental studies on CMC and ZnCMC. Based on the optical findings, [ZnCMC]TF is a promising candidate in applications such as solar cells and optoelectronic devices.
关键词： TEM,DMol3,zinc thin film,carboxymethyl cellulose,UV-Vis,DFT,optoelectronic devices,XRD,EDX,CASTEP,sol–gel technique,SEM,FTIR,optical properties,Raman spectroscopy
更新于2025-09-23 15:21:01
-
Eu3+ doped (Li, Na, K) LaMgWO6 red emission phosphors: An example to rational design with theoretical and experimental investigation
摘要： Various theoretical methods were comprehensively applied in (Li, Na, K) LaMgWO6: Eu3+ phosphors to achieve the rational design of phosphors. The detailed structural characteristics were analyzed by using geometric optimization and Rietveld analysis for the first time. The plane-wave density functional theory (DFT) was used for all electronic structure, electronic distribution, and phonon dispersion calculations. The evolution of the octahedral tilting in the (Li, Na, K) LaMgWO6 crystal structures was studied in detail. The relationship between crystal structure, environmental factors, Judd-Ofelt intensity parameters and fluorescence properties were analyzed. Combined with experimental results and theoretical calculations, the detailed luminescence process is deduced starting from the different ionic radius of Li+, Na+, and K+. Notably, the redshift of CTB can be ascribed to the value variation of environmental factors, which can represent the ionic radius, coordination number, covalency, and polyhedral tilting to qualify comparison and even quantify analysis.
关键词： Red emission,Phosphor,Double perovskite tungstate,Luminescence,CASTEP,Environmental factor
更新于2025-09-19 17:15:36