First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

Li, Luyan; Liu, Hui; Liu, Xindian; Song, Qi; Ren, Shi-Wei

doi:10.1021/jp811507r

Cited by 252 publications

(107 citation statements)

References 32 publications

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“…This result is in agreement with the results reported on Cr doped ZnO film prepared by other techniques showing a slight red shift in the band gap [35]. However, an opposite trend (a band gap increase) with increasing Cr content in ZnO samples was also predicted in the literature [36]. We comment further below on the reliability of these band gap estimations.…”

Section: Resultssupporting

confidence: 92%

Structural, optical and magnetic properties of Cr doped ZnO microrods prepared by spray pyrolysis method

Yılmaz

Parlak

Özcan

et al. 2011

Applied Surface Science

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A series of Cr-doped ZnO micro-rod arrays were fabricated by a spray pyrolysis method. X-ray diffraction patterns of the samples showed that the undoped and Cr-doped ZnO microrods exhibit hexagonal crystal structure. Surface morphology analysis of the samples has revealed that pure ZnO sample has a hexagonal microrod morphology.From X-ray photoelectron spectroscopy studies, the Cr 2p3/2 binding energy is found to be 577.34 eV indicating that the electron binding energy of the Cr in ZnO is almost the same as the binding energy of Cr 3+ states in Cr 2 O 3 .The optical band gap E g decreases slightly from 3.26 to 3.15 eV with the increase of actual Cr content from x = 0.00 to 4.63 at % in ZnO. Photoluminescence studies at 10 K show that the incorporation of chromium leads to a relative increase of deep level band intensity. It was also observed that Cr doped samples clearly showed ferromagnetic behavior; however, 2.49 % Cr doped ZnO showed remnant magnetization higher than that of 1.07 % and 4.63 % Cr doped samples, while 4.63 % Cr doped ZnO samples had a coercive field higher than the other dopings.

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Section: Resultssupporting

confidence: 92%

Structural, optical and magnetic properties of Cr doped ZnO microrods prepared by spray pyrolysis method

Yılmaz

Parlak

Özcan

et al. 2011

Applied Surface Science

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“…Similar trends have been observed in ZnO using Ag and other dopants [35]; [36]. The obtained results indicate that the addition of Ag may control the crystallite size of ZnO as observed for other transition metals such as Co and Cr [37]; [38]. Undoped and Ag doped ZnO thin films were analysed by SEM and AFM techniques in order to study their surface morphology and roughness.…”

Section: Resultssupporting

confidence: 73%

Influence of Low Ag Doping on Structural, Morphological and Optical Properties of Sol-Gel Dip-Coated Nanostructured ZNO Thin Films

Dehimi

Touam

Chelouche

et al. 2016

International Journal of Natural Sciences Research

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In the present study, a sol-gel dip-coating process was used to deposit almost stress free highly c-axis oriented nanostructured ZnO thin films on glass substrates. The effects of low silver doping concentration (Ag ˂ 1 at.%) on the structural, morphological and optical properties of such films were investigated using different characterization techniques. X-ray diffraction (XRD) measurements Contribution/ OriginalityThis study is one of very few studies which have investigated the preparation of low Agdoped ZnO thin films by the sol-gel dip-coating technique. It was put into evidence that incorporation of low Ag concentrations (Ag ˂ 1 at.%) in ZnO can indeed improve its physical properties. 2016 Vol. 4, No. 1, pp. 15-28 ISSN(e): 2311-4746 ISSN(p): 2311-7435 DOI: 10.18488/journal.63/2016 International Journal of Natural Sciences Research INTRODUCTIONIn recent years, zinc oxide (ZnO) has emerged as a promising material for a large number of fundamental and applied fields due to its numerous interesting characteristics including direct wide band gap (3.37 eV) semiconductor with a large excitation binding energy (60 meV [18]. Among these approaches, the sol-gel process has attracted large attentions due to its simplicity, low cost, easy adjusting composition and dopants, homogeneity on the molecular level and lower crystallization temperature.ZnO doping with selective elements is the most effective alternative to improve its structural, electrical, magnetic, and optical properties without any change in the crystalline structure [19]; [20]. Among these elements, Ag has been one of the most extensively used dopants whose effects on ZnO thin film properties have been widely investigated [17] [30]. Furthermore, only moderate or high Ag doping levels where studied. In this context, we complete and enrich our understanding of Ag doped ZnO films via the investigation of the influence of low Ag doping concentrations (Ag ˂ 1 at.%) on ZnO thin films properties. In the present work, ZnO thin films have been deposited onto glass substrates using a sol-gel dip-coating process. A systematic study was conducted to reveal the effect of low silver doping concentration on the structural, morphological and optical properties by using various characterization techniques.

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“…Sato and Katayama-Yoshida 2000 and 2001 predicted theoretically that ferromagnetism in Cr-doped ZnO is more stable and energetically favorable that ferromagnetism in widely studied Co-doped ZnO. Li et al 2009 calculated the optical properties of Cr-doped ZnO system using first principle calculations and suggested that the optical energy gap will increase with increase in Cr doping in ZnO. They also reported that the Cr doping would become a significant factor influencing the photocatalytic activity of ZnO and make it potential candidate for photo-electrochemical application.…”

Section: Introductionmentioning

confidence: 99%

Enhanced magnetism in Cr-doped ZnO nanoparticles with nitrogen co-doping synthesized using sol–gel technique

et al. 2014

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Pure ZnO and 2 % Cr-doped ZnO nanoparticles were synthesized by sol-gel technique. Powder X-ray diffraction reveals that Cr incorporates into the ZnO crystal lattice without disturbing the original hexagonal structure. Transmission electron microscopy measurements show that the average size of these nanoparticles is in the range 20-25 nm. Pure ZnO nanoparticles exhibit diamagnetism while Cr-doped ZnO exhibit saturated hysteresis loop at room temperature indicating ferromagnetic behavior. Nitrogen co-doping along with Cr in ZnO shows enhanced ferromagnetism with small antiferromagnetism.

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First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

Cited by 252 publications

References 32 publications

Structural, optical and magnetic properties of Cr doped ZnO microrods prepared by spray pyrolysis method

Structural, optical and magnetic properties of Cr doped ZnO microrods prepared by spray pyrolysis method

Influence of Low Ag Doping on Structural, Morphological and Optical Properties of Sol-Gel Dip-Coated Nanostructured ZNO Thin Films

Enhanced magnetism in Cr-doped ZnO nanoparticles with nitrogen co-doping synthesized using sol–gel technique

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