کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1407445 1501890 2008 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Modeling of ZnS quantum dots synthesis by DFT techniques
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Modeling of ZnS quantum dots synthesis by DFT techniques
چکیده انگلیسی

Zinc sulfide (ZnS) and doped zinc sulfide (ZnS:Cu) were prepared by the polyol process using polyethylene glycol (PEG) as the ceramic precursor. Thiourea (TU) was employed for in situ generation of ZnS ceramic powder. X-ray diffraction (XRD), scanning electron microcopy (SEM), absorption and photoluminescence (PL) spectra were used to characterize the luminescent ceramic. The structure, surface morphology, chemical composition and optical properties of the inorganic phosphors were investigated as function of copper doping. Both XRD and SEM indicated that the particles present good crystalline state, whose crystalline grain sizes were in the range around 50–60 μm. The reactivity of both, PEG:Zn2+ and PEG:Zn2+:TU was interpreted by means of the potential energy surfaces determined by density functional theory (DFT) computations. The analysis of the local ionization surfaces and frontier orbitals was used to study the reactivity of the PEG:Zn2+:TU as ZnS nanocrystals precursor.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 873, Issues 1–3, 17 February 2008, Pages 121–129
نویسندگان
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