The interaction between oxygen vacancies and doping atoms in ZnO

Si, Xiaodong; Wu, Xinfang; Wei, Lei; Xu, Juan; Du, Wenlong; Zhou, Tao; Lin, Jia

doi:10.1016/j.matdes.2015.08.027

Cited by 49 publications

(16 citation statements)

References 30 publications

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“…2 a. Additionally, the band gap width is determined as 0.804 eV. The result obtained is in close agreement with those calculated by Si X et al [36] at 0.731 eV. However, this is still far from the band gap with a value of 3.37 eV, for pure ZnO, and this difference can be attributed to the generally low phenomenon in the calculation of band gaps present in DFT.…”

Section: Band Structuresupporting

confidence: 87%

First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

Wang¹,

Shen²,

Liu³

2019

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First-principle calculations have been performed to investigate the electronic structure and optical properties of ZnO co-doped with Nb and Ta. The three doping structures are set to: Zn0.9375Nb0.0625O, Zn0.9375Ta0.0625O and Zn0.875Nb0.0625Ta0.0625O. The experiments show that co-doping with Nb and Ta narrows the band gap. And it causes the Fermi level to shift upwards and enter the conduction band, while enhancing the conductivity of the doped system. In addition, it has been determined that the dielectric imaginary part of the dopant system is larger than that of the pure ZnO in the low energy region. The absorption side of the dopant system, on the other hand, exhibits a redshift. Furthermore, the transmittance of the ultraviolet region is significantly increased, and the function loss spectrum appears to redshift. This will provide a good theoretical basis for the study and the applications of photoelectric materials co-doped with Nb and Ta. DOI: http://dx.doi.org/10.5755/j01.ms.25.3.19956

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Section: Band Structuresupporting

confidence: 87%

First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

Wang¹,

Shen²,

Liu³

2019

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“…A number of recent theoretical studies on the impact of oxygen vacancies and defects on the properties of ZnO have also been reported. For example, Lin et al studied the formation energy, band and lattice structures, as well as DOS (density of states) of oxygen vacancies of various ptype impurities such as Ag, N, K on ZnO materials [55]. Selecting appropriate dopants to induce oxygen defects is also a desirable way to develop highly efficient antibacterial photocatalysts.…”

Section: Resultsmentioning

confidence: 99%

Antibacterial properties of F-doped ZnO visible light photocatalyst

Podporska-Carroll

Myles

Quilty

et al. 2017

Journal of Hazardous Materials

208

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“…For comparison, the result on the as-deposited ZnO 0.81 film is also presented. The lattice constant of the as-deposited ZnO 0.81 thin film is 5.1668 Å, smaller than that of stoichiometric ZnO (5.2066 Å)20, implying that the applied ZnO 0.81 thin film is an oxygen-deficient one with lots of oxygen vacancies1121. However, after hot-dipping at the designed temperatures, the lattice constant for the samples increased, although all of them were still less than 5.2066 Å (more or less).…”

Section: Phase Composition and Defect Statementioning

confidence: 97%

High-performance varistors simply by hot-dipping zinc oxide thin films in Pr6O11: Influence of temperature

Wang¹,

Peng²,

Wang³

et al. 2017

Sci Rep

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High-performance ZnO-Pr6O11 thin-film varistors were fabricated simply by hot-dipping oxygen-deficient zinc oxide thin films in Pr6O11 powder. The films had a composition of ZnO0.81 and a thickness of about 200 nm, which were deposited by radio frequency magnetron sputtering a sintered zinc oxide ceramic target. Special attention was paid on the temperature dependence of the varistors. In 50 min with hot-dipping temperature increased from 300–700 °C, the nonlinear coefficient (α) of the varistors increased, but with higher temperature it decreased again. Correspondingly, the leakage current (IL) decreased first and then increased, owing mainly to the formation and destroying of complete zinc oxide/Pr6O11 grain boundaries. The breakdown field (E1mA) decreased monotonously from 0.02217 to 0.01623 V/nm with increasing temperature (300–800 °C), due to the decreased number of effective grain boundaries in the varistors. The varistors prepared at 700 °C exhibited the optimum nonlinear properties with the highest α = 39.29, lowest IL = 0.02736 mA/cm2, and E1mA = 0.01757 V/nm. And after charge-discharge at room temperature for 1000 times, heating at 100 or 250 °C for up to 100 h, or applying at up to 250 °C, the varistors still performed well. Such nanoscaled thin-film varistors will be very promising in electrical/electronic devices working at low voltage.

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The interaction between oxygen vacancies and doping atoms in ZnO

Cited by 49 publications

References 30 publications

First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

Antibacterial properties of F-doped ZnO visible light photocatalyst

High-performance varistors simply by hot-dipping zinc oxide thin films in Pr6O11: Influence of temperature

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