Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4and ZnIn2O4

Dixit, Hemant; Tandon, Nandan; Cottenier, Stefaan; Saniz, R.; Lamoen, D.; Partoens, B.; Speybroeck, Véronique Van; Waroquier, Michel

doi:10.1088/1367-2630/13/6/063002

Cited by 114 publications

(79 citation statements)

References 28 publications

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“…Using state-of-the-art G 0 W 0 calculations, we have supported this claim and expect that the experimental band gap should be around 6.55 eV. 22 The HSE06 band gap is in good agreement with the reported G 0 W 0 gap.…”

Section: Electronic Band Structure With Hse06supporting

confidence: 67%

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First-principles study of possible shallow donors in ZnAl2O4spinel

et al. 2013

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ZnAl 2 O 4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl 2 O 4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (Zn Al ) and Al at the Zn site (Al Zn ). The antisite defect Al Zn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl 2 O 4 spinel by Al doping.

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Section: Electronic Band Structure With Hse06supporting

confidence: 67%

“…[21][22][23] Here, we report the electronic band structure and density of states (DOS) for spinel ZnAl 2 O 4 calculated using the HSE06 functional (see Fig 3). We have used 37.5% mixing of the Hartree-Fock exchange in the HSE06 functional.…”

Section: Electronic Band Structure With Hse06mentioning

confidence: 99%

First-principles study of possible shallow donors in ZnAl2O4spinel

et al. 2013

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“…Light scattering by residual pores affects both the reflection and the total forward transmission, which are used for calculating the absorption coefficient, particularly in the UV region. On the other hand, the theoretical band gap obtained recently by Dixit et al 18) using first-principle techniques is >6 eV, the value of which is considerably higher than the experimental ones. The high band gap energy may explain the light transmission in the UV region for the transparent ZA obtained by Goldstein et al,10) as shown in Fig.…”

Section: Resultsmentioning

confidence: 61%

Transparent ZnAl2O4 ceramics fabricated by spark plasma sintering

Kim

Hiraga

Jeong

et al. 2014

J. Ceram. Soc. Japan

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Highly transparent zinc aluminate ceramics were fabricated by the solid-state reaction using a spark plasma sintering machine. The sintered body exhibited a microstructure consisting of submicron-sized grains and extremely low porosities. Annealing of the sintered body in air improved the transmission close to the theoretical limit in a wavelength range of 15¯m. The band gap energy estimated from the absorption coefficient was 4.3 eV. The Young's modulus and the bulk modulus measured for the fully dense zinc aluminates were 282 and 211 GPa, respectively.

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“…A similar observation was made for Co(II) doped ZnO, 44,45 an increase is observed for cations such as Al(III) and Ga(III), with a larger mass difference than Zn(II) and Co(II). 46 Considering the literature data for the values of the band gap i.e. α-Fe 2 O 3 with 2.2 eV 47 , ZnO with 3.77 eV 12 or Figure S4, a, b) show different shapes.…”

Section: Specific Surface Area (Ssa) Pore Volume and Average Pore DImentioning

confidence: 97%

Mixed Metal Oxides of the Type CoxZn1–xFe2O4 as Photocatalysts for Malachite Green Degradation Under UV Light Irradiation

Tzvetkov¹,

Milanova²,

Cherkezova‐Zheleva

et al. 2017

ACSi

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A combination of thermal and mechanical (high energy ball milling) treatment was applied in an attempt to obtain polycrystalline mixed metal binary and ternary oxides of the type Co x Zn 1-x Fe 2 O 4 (x = 0; 0.25; 0.5; 0.75; 1). The synthetic procedure used successfully produced single-phased, homogeneous ZnFe 2 O 4 , CoFe 2 O 4 , and Co 0.75 Zn 0.25 Fe 2 O 4 , as well as mixed oxides, whose composition depended both on the duration of the high energy ball milling and the ratio Zn(II)/Co(II). The formation of spinel-like structures was proved by XRD, Mössbauer spectroscopy and Raman spectroscopy. For the characterization of the samples low-temperature N 2 adsorption, UV/Vis spectroscopy and transmission electron microscopy were applied. The energy band gap of the samples was calculated, suggesting they are promising photocatalysts. The decomposition of the Malachite Green in model water solutions under UV-light irradiation was successfully achieved in the presence of the samples as photocatalysts. The highest rate constant was obtained for the sample synthesized at longer milling time in combination with higher Zn(II)/Co(II) ratio. The photocatalytic activity of the ternary mixed oxides was compared with the pure hematite, α-Fe 2 O 3 , and the binary ZnFe 2 O 4 and CoFe 2 O 4 ferrites with spinel structure that were treated in the same way. A synergetic effect of α-Fe 2 O 3 and the spinel-like structure on the photocatalytic properties of ternary mixed metal oxides was detected.

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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl₂O₄, ZnGa₂O₄and ZnIn₂O₄

Cited by 114 publications

References 28 publications

First-principles study of possible shallow donors in ZnAl2O4spinel

First-principles study of possible shallow donors in ZnAl2O4spinel

Transparent ZnAl<sub>2</sub>O<sub>4</sub> ceramics fabricated by spark plasma sintering

Mixed Metal Oxides of the Type CoxZn1–xFe2O4 as Photocatalysts for Malachite Green Degradation Under UV Light Irradiation

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