Graphene-Like ZnO: A Mini Review

Ta, Huy Q.; Zhao, Liang; Pohl, Darius; Pang, Jinbo; Trzebicka, Barbara; Rellinghaus, Bernd; Pribat, Didier; Gemming, Thomas; Liu, Zhongfan; Bachmatiuk, Alicja; Rümmeli, Mark H.

doi:10.3390/cryst6080100

Cited by 95 publications

(50 citation statements)

References 35 publications

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“…Similar to graphene, 2D g‐ZnO has the planar hexagonal structure, different from the buckled silicene, germanene, stanene, etc. The lattice constant and the OZn bond of relaxed g‐ZnO unit cell are calculated to be 3.287 and 1.89 Å, which correspond well with the previous theoretical and experimental results . It has been demonstrated that the role that gas concentration plays cannot be ignored in the gas adsorption calculations, thus, we constructed several g‐ZnO structures with different supercell sizes, namely, 3 × 3, 4 × 4, 5 × 5, 6 × 6, 7 × 7, and 8 × 8 g‐ZnO supercells, to examine the effects of different concentrations of the gas molecules on the adsorption behaviors.…”

Section: Resultssupporting

confidence: 81%

“…Recently, another type of nanostructure of ZnO, namely, the atomic‐thinned g‐ZnO monolayer, was theoretically predicted and experimentally realized . It has the honeycomb structure very similar to that of single‐layered hexagonal boron nitride (h‐BN), with the band gap predicted to be 3.57–5.64 eV, larger than the one of the bulk wurtzite ZnO . As the mutual merit shared by the 2D materials, monolayer g‐ZnO has even larger surface area than its 1D counterparts with the same volume.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of Gas Molecules on Graphene‐Like ZnO Nanosheets: The Roles of Gas Concentration, Layer Number, and Heterolayer

Meng

Lü

Ingebrandt

et al. 2017

Adv Materials Inter

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ZnO also has a multitude of 1D nanomorphologies, [3,4] for example, nanowires, [5] nanotubes, [6] nanorods, [7] nanoribbons, [8] etc. This versatile functional material has attracted significant research attention because of its excellent properties such as sizable direct band gap of ≈3.3 eV and large exciton binding energy of 60 meV and so on, which make it an excellent candidate for a variety of applications like piezoelectric devices, [9] light emitting diodes, [10] biosensors, [11] catalysis, [12] etc. Apart from those applications, ZnO has also been extensively investigated as gas sensors, in particular, the 1D ZnO nanostructures exhibit much higher sensitivity than the polycrystalline bulk ones owing to the high surface-to-volume ratio. [13][14][15][16][17] Recently, another type of nanostructure of ZnO, namely, the atomic-thinned g-ZnO monolayer, was theoretically predicted [18,19] and experimentally realized. [20][21][22] It has the honeycomb structure very similar to that of single-layered hexagonal boron nitride (h-BN), with the band gap predicted to be 3.57-5.64 eV, larger than the one of the bulk wurtzite ZnO. [23] As the mutual merit shared by the 2D materials, [24][25][26][27][28][29][30] monolayer g-ZnO has even larger surface area than its 1D counterparts with the same volume. Inspired by the previous researches of unique gas adsorption performance of various 2D materials, [26,[31][32][33][34][35][36][37][38][39][40][41][42][43] it is of scientific interests to investigate the gas adsorption performance of g-ZnO and explore its suitability to be gas sensing materials. However, relevant systematical investigations of gas adsorption performance of pristine g-ZnO are relatively scarce. [44,45] In this paper, we employ first principle calculations based on the density functional theory (DFT) to gain fundamental insights into the interaction between gas molecules and pristine g-ZnO. This study mainly focuses on the following questions: (i) What is the adsorption behavior of the common atmospheric (CO 2 , H 2 O, and O 2 ) and toxic (CO, H 2 S, NH 3 , SO 2 , NO, and NO 2 ) gas molecules on g-ZnO? (ii) Will the adsorption strength be affected by the gas concentration? (iii) What is the impact of the layer numbers of g-ZnO on the adsorption? (iv) Do the heterolayers or substrates have effects on the adsorption? To solve the issues above, we utilized different supercell sizes of g-ZnO to simulate the gas concentration effect, that is, a large supercell gives rise to lower gas density. Besides, we also 2D layered materials have gained tremendous research interests for gas sensing applications because of their ultrahigh theoretical specific surface areas and unique electronic properties, which are prone to be influenced by external factors. Here, using first principle calculations, the adsorption of several common gas molecules on graphene-like ZnO (g-ZnO) is systematically studied by taking the gas concentration, homolayer number, and heterolayers into considerations. The calculation results show that the a...

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Section: Resultssupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Adsorption of Gas Molecules on Graphene‐Like ZnO Nanosheets: The Roles of Gas Concentration, Layer Number, and Heterolayer

Meng

Lü

Ingebrandt

et al. 2017

Adv Materials Inter

View full text Add to dashboard Cite

show abstract

“…Intensive research of ZnO nanomaterials (NMs) enabled finding new potential applications for them, e.g., in electronics, dentistry, pharmacy, biomedicine, agriculture, photovoltaics, or for the modification of liquid crystals [1,3,[17][18][19][20][21][22]. It is common knowledge that the properties of NMs can be controlled by changing their size, shape, chemical composition and modifying their surface, e.g., by polymer coating or selective molecule addition.…”

Section: Introductionmentioning

confidence: 99%

Size Control of Cobalt-Doped ZnO Nanoparticles Obtained in Microwave Solvothermal Synthesis

et al. 2018

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This article presents the method of size control of cobalt-doped zinc oxide nanoparticles (Zn 1−x Co x O NPs) obtained by means of the microwave solvothermal synthesis. Zinc acetate dihydrate and cobalt(II) acetate tetrahydrate dissolved in ethylene glycol were used as the precursor. It has been proved by the example of Zn 0.9 Co 0.1 O NPs (x = 10 mol %) that by controlling the water quantity in the precursor it is possible to precisely control the size of the obtained Zn 1−x Co x O NPs. The following properties of the obtained Zn 0.9 Co 0.1 O NPs were tested: skeleton density (helium pycnometry), specific surface area (BET), dopant content (ICP-OES), morphology (SEM), phase purity (XRD), lattice parameter (Rietveld method), average crystallite size (FW1/5/4/5M method and Scherrer's formula), crystallite size distribution (FW1/5/4/5M method), and average particle size (from TEM and SSA). An increase in the water content in the precursor between 1.5% and 5% resulted in the increase in Zn 0.9 Co 0.1 O NPs size between 28 nm and 53 nm. The X-ray diffraction revealed the presence of only one hexagonal phase of ZnO in all samples. Scanning electron microscope images indicated an impact of the increase in water content in the precursor on the change of size and shape of the obtained Zn 0.9 Co 0.1 O NPs. The developed method of NPs size control in the microwave solvothermal synthesis was used for the first time for controlling the size of Zn 1−x Co x O NPs. Keywords: Co 2+-doped zinc oxide nanoparticles (Zn 1−x Co x O NPs); cobalt-doped ZnO NPs; size control of Co 2+-doped ZnO NPs; synthesis and characterisation of Co 2+-doped ZnO NPs; microwave solvothermal synthesis (MSS) of Co 2+-doped NPs; microwave-assisted synthesis of Co 2+-doped NPs; microwave reactor

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“…The monolayer acts as a proper host for material manipulations due to its bulk form [79]. When a TM atom with the partially filled 3d orbital is adsorbed on the ZnO monolayer, results show that the magnetic property of the impurity TM atoms is not quenched by the nonmagnetic host ZnO substrate in most cases.…”

Section: Other Synthetic Systems: M-zno and G-c 2 Nmentioning

confidence: 99%

Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

et al. 2018

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Pioneering explorations of the two-dimensional (2D) inorganic layered crystals (ILCs) in electronics have boosted low-dimensional materials research beyond the prototypical but semi-metallic graphene. Thanks to species variety and compositional richness, ILCs are further activated as hosting matrices to reach intrinsic magnetism due to their semiconductive natures. Herein, we briefly review the latest progresses of manipulation strategies that introduce magnetism into the nonmagnetic 2D and quasi-2D ILCs from the first-principles computational perspectives. The matrices are concerned within naturally occurring species such as MoS 2 , MoSe 2 , WS 2 , BN, and synthetic monolayers such as ZnO and g-C 2 N. Greater attention is spent on nondestructive routes through magnetic dopant adsorption; defect engineering; and a combination of doping-absorbing methods. Along with structural stability and electric uniqueness from hosts, tailored magnetic properties are successfully introduced to low-dimensional ILCs. Different from the three-dimensional (3D) bulk or zero-dimensional (0D) cluster cases, origins of magnetism in the 2D space move past most conventional physical models. Besides magnetic interactions, geometric symmetry contributes a non-negligible impact on the magnetic properties of ILCs, and surprisingly leads to broken symmetry for magnetism. At the end of the review, we also propose possible combination routes to create 2D ILC magnetic semiconductors, tentative theoretical models based on topology for mechanical interpretations, and next-step first-principles research within the domain.

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Graphene-Like ZnO: A Mini Review

Cited by 95 publications

References 35 publications

Adsorption of Gas Molecules on Graphene‐Like ZnO Nanosheets: The Roles of Gas Concentration, Layer Number, and Heterolayer

Adsorption of Gas Molecules on Graphene‐Like ZnO Nanosheets: The Roles of Gas Concentration, Layer Number, and Heterolayer

Size Control of Cobalt-Doped ZnO Nanoparticles Obtained in Microwave Solvothermal Synthesis

Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects

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