Electronic and optical properties of magnesium and calcium hydroxides: the role of covalency and many-body effects

Karazhanov, Smagul; Pishtshev, Aleksandr; Klopov, M.

doi:10.1088/0031-8949/90/9/094015

Cited by 13 publications

(5 citation statements)

References 51 publications

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“…The electronic states of

p_{z}

orbital of O atom lie deeper in the valence band, whereas these electronic states due to

2 p_{x}

and

2 p_{y}

atomic orbitals of the O atom remain in the maximum of the valence band. [ 2,3 ] This mechanism of the redistribution in the overall valence electron density causes the formation of bonding and nonbonding regions, which leads to a nonpolar separation of the valence electron density in the MHs under investigation. Moreover, the optical and electronic properties exhibit strong anisotropy due to the arrangement of electronic states in the valence electron density.…”

Section: Methodsmentioning

confidence: 99%

“…Hence, these multifunctional materials may be useful for different future applications such as electronic, photonic, photovoltaic devices, dye‐sensitized solar cells, gas sensing, biomedicine, and environmental applications. [ 1–3 ]…”

Section: Introductionmentioning

confidence: 99%

“…The electronic properties of these materials have been reported using theoretical and experimental tools. These studies suggested that the band gaps [2,3,33,34] of Ca(OH) 2 and Mg(OH) 2 lie in the range 7.3-7.6 eV and 7.7-8.3 eV, respectively. Conversely, Cd(OH) 2 and Zn(OH) 2 have been reported to be wide band gap semiconducting materials [20,31,32,35] with electronic energy band gaps of 3.2 eV and 5.65 eV, respectively.…”

mentioning

confidence: 99%

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A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

et al. 2022

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In the present work, the physical properties of alkali‐earth metal and transition metal hydroxides are comprehensively investigated using the density functional theory. Here, the alkali‐earth metals Ca, Mg, and transition metals Cd, Zn are considered from the II‐A and II‐B groups in the periodic table of elements. The first principle electronic structure calculations show that these bulk hydroxide materials are direct band gap material. Ca(OH)2 and Mg(OH)2 exhibit an insulating behavior with a very large band gap. However, Cd(OH)2 and Zn(OH)2 are found to be wide band gap semiconductors. The dielectric and optical studies reveal that these materials have a high degree of anisotropy. Hence, the light propagation in these materials behaves differently in the direction perpendicular and parallel to the optical axis, and exhibits birefringence. Therefore, these materials may be useful for optical communication. The calculated electron energy loss suggests that these materials can also be used for unwanted signal noise suppression. The wide band gap makes them useful for high‐power applications. Moreover, Ca(OH)2 and Mg(OH)2 are found to be suitable for dielectric medium.

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“…The electronic states of

p_{z}

orbital of O atom lie deeper in the valence band, whereas these electronic states due to

2 p_{x}

and

2 p_{y}

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

et al. 2022

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“…Magnesium (Mg) is gaining interest in recent years as an active element in a broad range of applications ranging from hydrogen storage as magnesium hydride (MgH 2 ), to electronics as the transparent semiconductor magnesium hydroxide (Mg(OH) 2 ), and to plasmonics. Mg nanostructures support localized surface plasmon resonances (LSPRs) tunable from the near-infrared (NIR) to the ultraviolet (UV) , suitable for sensing, photovoltaic enhancement, photocatalysis, and photonic applications such as dynamic plasmonic color displays .…”

Section: Introductionmentioning

confidence: 99%

Sustainable and Tunable Mg/MgO Plasmon-Catalytic Platform for the Grand Challenge of SF₆ Environmental Remediation

et al. 2020

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Sulfur hexafluoride (SF6) is one of the most harmful greenhouse gases producing environmental risks. Therefore, developing ways of degrading SF6 without forming hazardous products is increasingly important. Herein, we demonstrate for the first time the plasmon-catalytic heterogeneous degradation of SF6 into nonhazardous MgF2 and MgSO4 products by nontoxic and sustainable plasmonic magnesium/magnesium oxide (Mg/MgO) nanoparticles, which are also effective as a plasmon-enhanced SF6 chemometric sensor. The main product depends on the excitation wavelength; when the localized surface plasmon resonance (LSPR) is in the ultraviolet, then MgF2 forms, while visible light LSPR results in MgSO4. Furthermore, Mg/MgO platforms can be regenerated in few seconds by hydrogen plasma treatment and can be reused in a new cycle of air purification. Therefore, this research first demonstrates effectiveness of Mg/MgO plasmon-catalysis enabling environmental remediation with the concurrent functionalities of monitoring, degrading, and detecting sulfur and fluorine gases in the atmosphere.

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“…A hexagonal lamellar plate was found the be the primary shape for Mg(OH) 2 nanoparticles . Despite being studied experimentally and theoretically studied on various scales, − the fundamental processes of magnesium hydroxide that are related to its bottom-up synthesis, such as formation, crystallization, growth, and delamination, have not been fully understood, much less for ultrasmall Mg(OH) 2 nanoparticles at the atomistic level. We use our fragment-based structure-energy relationship model to elucidate the structure-energy-related phenomena for Mg(OH) 2 nanoparticles, especially for ultrasmall nanoparticles whose properties differ from those of the molecules and the bulk.…”

Section: Introductionmentioning

confidence: 99%

Structure and Stability of Hydrolysis Reaction Products of MgO Nanoparticles Leading to the Formation of Brucite

Chen

Dixon

2017

J. Phys. Chem. C

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The bottom-up formation of Mg x O y (OH) z nanoparticles leading to Mg(OH) 2 nanoparticles was modeled in two steps by using an evolutionary global optimization approach: (1) the formation of small Mg n O m+n H 2m clusters via the hydrolysis of (MgO) n and (2) the formation of multilayered (Mg(OH) 2 ) n clusters via monolayer stacking. The sheet-like (Mg(OH) 2 ) n structures were predicted as the energetically favorable reaction products for the (MgO) n + nH 2 O reaction, whereas more compact structures were found to dominate for the products of (MgO) n + mH 2 O, m < n. The stepwise hydrolysis reactions most likely follow the compact reaction path until the crossover point is reached. Multistep structural rearrangements are required for the conversion between the compact products and the sheet-like products even after the crossover point. The protective shell formed by the hydroxyl groups may inhibit the further hydrolysis reaction of the compact products, even though the hydrolysis reactions are both exothermic and exergonic; such an effect is less significant in the smaller structures. The hydrolysis of (MgO) n is not suitable for the preparation of the large sized (Mg(OH) 2 ) n nanoparticles but may be used to synthesize the ultrasmall (Mg(OH) 2 ) n nanoparticles. A fragment-based model was used to determine the structure-energy relationship for the monolayered (sheet-like) and multilayered (Mg(OH) 2 ) n nanoparticles. The normalized clustering energy as a function of the size n was obtained for the raw particles and for the particles including solvent effects. The thermodynamically favored (Mg(OH) 2 ) n nanoparticle types are (1) rhombic monolayers for n < 40, (2) hexagonal monolayers for 40 < n < 53, (3) rhombic multilayers for 53 < n < 78, and (4) hexagonal multilayers for n > 78 in vacuum at 0 K. In the presence of solvent, the critical sizes for the transition of the dominating particle shapes are shifted, and the growth rates in each dimension also change. This work provides a basis for controlling nanoparticle morphologies in the selective bottom-up synthesis of brucite-like (Mg(OH) 2 ) n -related nanoparticles.

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Electronic and optical properties of magnesium and calcium hydroxides: the role of covalency and many-body effects

Cited by 13 publications

References 51 publications

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

Sustainable and Tunable Mg/MgO Plasmon-Catalytic Platform for the Grand Challenge of SF₆ Environmental Remediation

Structure and Stability of Hydrolysis Reaction Products of MgO Nanoparticles Leading to the Formation of Brucite

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Electronic and optical properties of magnesium and calcium hydroxides: the role of covalency and many-body effects

Cited by 13 publications

References 51 publications

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)2

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)2

Sustainable and Tunable Mg/MgO Plasmon-Catalytic Platform for the Grand Challenge of SF6 Environmental Remediation

Structure and Stability of Hydrolysis Reaction Products of MgO Nanoparticles Leading to the Formation of Brucite

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Product

Resources

About

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

A comprehensive study on the electronic structure, dielectric and optical properties of alkali‐earth metals and transition metal hydroxides M(OH)₂

Sustainable and Tunable Mg/MgO Plasmon-Catalytic Platform for the Grand Challenge of SF₆ Environmental Remediation