Electronic and magnetic properties of 5d transition metal substitution doping monolayer antimonene: within GGA and GGA + U framework

Zhang, Min; Guo, Huimin; Lv, Jin; Wu, Hai‐Shun

doi:10.1016/j.apsusc.2019.145197

Cited by 25 publications

(15 citation statements)

References 50 publications

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“…The structural parameters that fully describe the antimonene unit cell (i.e., lattice constant, Sb-Sb bond length, Sb-Sb-Sb angle, and the height of the two atomic planes of antimonene) are presented in Table 2. Inspection of the values of these parameters shows consistency between our results and previous studies [52][53][54].…”

Section: Structural Analysis Of Adsorbate and Adsorbentsupporting

confidence: 91%

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Soliman

Meshhal

Aziz

et al. 2023

Preprint

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Among the serious environmental problems that attracted much attention from the broader public is the high toxicity of dioxins. Considerable efforts have been made to develop techniques and materials that could help in their efficient removal from the environment. Due to its high specific surface area and generous active sites, outstanding structural and electronic properties antimonene is considered for a variety of potential applications in different fields such as energy storage, electrocatalysis, and biomedicine. The present study adds to this portfolio by suggesting antimonene as a promising candidate for dioxin capture. Using density functional theory (DFT) calculations we studied the adsorption of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin (TCDD) on the pristine antimonene and Ca-, Ti-, and Ni-doped antimonene. Three configurations of the adsorption of TCDD on antimonene were analyzed. The results obtained from calculating adsorption energies, charge transfer, charge density differences, and densities of states (DOS) give evidence that antimonene outperforms the other nanomaterials that have been previously suggested for dioxin capture application. Therefore, we propose these substrates (i.e., pristine and doped antimonene) as potential capture agents for removing such toxic organic pollutants.

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Section: Structural Analysis Of Adsorbate and Adsorbentsupporting

confidence: 91%

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Soliman

Meshhal

Aziz

et al. 2023

Preprint

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“…The Cr and Co atom-doped g-GeC monolayers show IMAs of 0.03 and 0.04 mJ/m 2 , respectively. These results indicate that the W-doped g-GeC monolayer has the largest PMA of 3.46 mJ/m 2 ; this MAE is larger than the reported values of other TM-doped 2D materials, for instance, Co atom-adsorbed SnO monolayer (0.103 mJ/m 2 ), W-atom-doped antimonene (11.32 meV per W), and Ir-adsorbed WS 2 monolayer (30 meV per Re) . As this value is already adequate to suppress thermal fluctuation under most conditions, as we will focus on the W atom, Figure b shows the d orbital-resolved MAE of W atom in doped g-GeC monolayer.…”

Section: Resultsmentioning

confidence: 78%

“…(3) 47 W-atomdoped antimonene (11.32 meV per W), 48 and Ir-adsorbed WS 2 monolayer (30 meV per Re). 49 As this value is already adequate to suppress thermal fluctuation under most conditions, as we will focus on the W atom, Figure 8b The T C 's of TM-doped g-GeC monolayers are calculated by the mean field approximation, which should be defined as 50…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Half-Metallicity and Magnetic Anisotropy in Transition-Metal-Atom-Doped Graphitic Germanium Carbide (g-GeC) Monolayers

Fan

Jiang

et al. 2021

J. Phys. Chem. C

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Ferromagnetic half-metallic materials with wide half-metallic gap, large magnetic anisotropy energy, and high Curie temperature have attracted much attention for their potential applications in spintronic devices. The electronic structure and magnetic properties of 3d, 4d, and 5d transition-metal-atom-(TM)-doped graphitic germanium carbide (g-GeC) monolayers have been systematically studied by first-principles calculations. The g-GeC monolayer doped with TMs has abundant properties of half-metals, metals, and semiconductors. Among them, the Cr, Mn, Fe, Co, Mo, and W atom-doped g-GeC monolayer shows half-metallic properties due to the hybridization of TMs-d and Ge/C-p orbitals, in which the spin-down channel is semiconducting with wide band gaps, i.e., 2.30, 2.19, 1.22, 1.00, 1.84, and 2.10 eV, respectively. Additionally, the Mn, Fe, Mo, and W atom-doped g-GeC monolayer shows perpendicular magnetic anisotropy (PMA), while the Co and Cr atoms show in-plane magnetic anisotropy. The PMA of W-atom-doped g-GeC monolayer is 3.46 mJ/m2, which is attributed to the magnetic anisotropy contribution of W-(dz 2, dxz) and W-(dyz, dxz) orbitals coupling matrix elements. These results indicate that TM-doped g-GeC monolayers have potential applications in spintronic devices.

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“…The Hubbard correlation is considered using the rotationally invariant GGA + U method with U eff = 2.0 eV applied on Ru 4d and Os 5d orbitals, 58 which is in line with previous studies on 4d/5d transition metal magnetic systems. 59–61 The Monkhorst–Pack scheme was chosen to sample the Brillouin zone with a k -mesh of 11 × 11 × 1 for the primitive cell and 4 × 4 × 1 for the 2 × 2 × 1 supercell. 62 The thickness of the vacuum layer was set to at least 15 Å to avoid periodic image interactions.…”

Section: Methodsmentioning

confidence: 99%

Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

Tian

et al. 2023

Nanoscale

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Electronic and magnetic properties of 5d transition metal substitution doping monolayer antimonene: within GGA and GGA + U framework

Cited by 25 publications

References 50 publications

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Half-Metallicity and Magnetic Anisotropy in Transition-Metal-Atom-Doped Graphitic Germanium Carbide (g-GeC) Monolayers

Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

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Electronic and magnetic properties of 5d transition metal substitution doping monolayer antimonene: within GGA and GGA + U framework

Cited by 25 publications

References 50 publications

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Two-dimensional Antimonene as a promising candidate for Dioxin capture

Half-Metallicity and Magnetic Anisotropy in Transition-Metal-Atom-Doped Graphitic Germanium Carbide (g-GeC) Monolayers

Two-dimensional ferromagnetic semiconductors of monolayer BiXO3 (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

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Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy