Theoretical study of electronic, magnetic, optical and thermoelectric properties of XMnO2 (X=Au, Ag, Cu) oxides by DFT

Ismail, Khawar; Murtaza, Ghulam; Tahir, Shaista; Nazir, Ghazanfar; Kattan, Nessrin A.; Albalawi, Hind; Haq, Bakhtiar Ul; Morsi, Manal

doi:10.1016/j.jssc.2022.123432

Cited by 20 publications

(3 citation statements)

References 53 publications

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“…Figure 8h shows the ◂ energy loss function verses energy. The energy loss occurs due to different processes such as heating, scattering of electrons, dispersion and losses occur due to interaction between photoelectrons and other electrons of material known as plasmon losses [39,40]. The maximum energy loss is observed for RbMoO 2 .…”

Section: Optical Propertiesmentioning

confidence: 99%

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ismail,

Parveen,

Zia

et al. 2023

Appl. Phys. A

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Half metallic ferromagnetic (HMF) are key materials for quantum computing information storage devices and green energy. So, the structural, electronic, optical, and magnetic properties of SMoO2 (S = Na, K, Rb, Cs) are studied by quantum simulations based on density functional theory (DFT) within WIEN2K code. The Perdew − Burke − Ernzerhof (PBE + GGA) was used for the exchange correlation potential to study the said compounds. The volume optimization properties indicated that these compounds have minimum ground state energy in monoclinic crystal structure with space group 12 C2/m. Moreover, electronic band gap properties and density of states (DOS) graphs depicted the metallic nature for spin up a channel and semiconductor nature for spin down channel. This confirms the half-metallic ferromagnetism (HMF), and Heisenberg's classical model confirms the 100% spin polarization. Various frequency dependent optical parameters explain the optical properties. The double exchange process, crystal field energy ∆Ecry, direct Δx(d), and indirect exchange energies Δx(pd), is demonstrated by the quantum ferromagnetic behavior. The negative value of Δx(pd) and magnetic exchange constants confirm the ferromagnetism due to the quantum exchange mechanism of electrons. In addition to the above, it has been noted from the density of states that Mo d-states are responsible for the response of half metallic nature of these compounds. The magnetic parameter values of SMoO2 (S = Na, K, Rb, and Cs) show higher magnetic moment and major contribution coming from the Mo atom. Hence the studied results show that these compounds are valuable materials for spintronic applications.

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Section: Optical Propertiesmentioning

confidence: 99%

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ismail,

Parveen,

Zia

et al. 2023

Appl. Phys. A

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“…[13][14][15][16][17] Another example is delafossite-based materials such as XMnO 2 (X = Ag, Au, Cu), which are known to have good optical properties, and their specific heat capacity increases with temperature. 18 Recently, a half-Heusler (HH) compound BCaGa was found to be an excellent TE material due to its low thermal conductivity and large power factor at certain carrier concentrations and temperatures. 19 Over the years, a handful of 2D materials have been theoretically predicted and synthesised.…”

Section: Introductionmentioning

confidence: 99%

Prediction of stable silver selenide-based energy materials sustained by rubidium selenide alloying

et al. 2022

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“…The band gap of CuMnO 2 NFs is further calculated as 1.26 eV versus the normal hydrogen electrode (NHE) from the corresponding Tauc plots ((αhv) 2 versus hv) shown in Figure 2b, which is consistent with the previously reported band gap of CuMnO 2 . 1,4,7,29 The valence band (VB) position could be determined by valence band XPS (Figure 2c). Therefore, the conduction band (CB) of CuMnO 2 NFs could be further estimated according to the band gap and valence band potential (0.16 V).…”

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confidence: 99%

Light-Mediated Modulation of Enzyme-Mimetic Activity of CuMnO₂ Nanosheets

Chen

Yang

2022

J. Phys. Chem. Lett.

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As typical copper-based-manganese delafossites, CuMnO 2 nanoflakes (CuMnO 2 NFs) display excellent light absorption capacity, showing great promise for facile regulation of catalysis reactions by light stimulation. Here, we report that the as-prepared CuMnO 2 NFs possess intrinsic peroxidase-and oxidase-like activities, which are capable of catalyzing the oxidation of the enzymatic substrate 3,3′,5,5′-tetramethylbenzidine (TMB) in the presence of H 2 O 2 or O 2 , respectively. Additionally, CuMnO 2 NFs exhibit significant lightenhanced dual enzyme-like performance (peroxidase and oxidase) for accelerating the oxidation of TMB, owing to a much greater light-induced reactive oxygen species (ROS) yield. The light-induced hydroxyl radicals (•OH) and superoxide radicals (O 2•− ) hold the key to rapidly catalyzing the oxidation of TMB into the two-electron charge transfer complex diamine, subsequently improving the oxidation capacity and enzyme-like activity of CuMnO 2 NFs as peroxidase and oxidase mimics. These findings confirm an efficient way to improve the enzyme-like performance of nanozymes and regulate the reactive oxygen species (ROS) level by simply employing irradiated light. This work also provides a general method for constructing external field-modulated smart nanozymes and an insightful approach to the corresponding enzyme-mimetic reaction mechanism.

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Theoretical study of electronic, magnetic, optical and thermoelectric properties of XMnO2 (X=Au, Ag, Cu) oxides by DFT

Cited by 20 publications

References 53 publications

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Prediction of stable silver selenide-based energy materials sustained by rubidium selenide alloying

Light-Mediated Modulation of Enzyme-Mimetic Activity of CuMnO₂ Nanosheets

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Theoretical study of electronic, magnetic, optical and thermoelectric properties of XMnO2 (X=Au, Ag, Cu) oxides by DFT

Cited by 20 publications

References 53 publications

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Prediction of stable silver selenide-based energy materials sustained by rubidium selenide alloying

Light-Mediated Modulation of Enzyme-Mimetic Activity of CuMnO2 Nanosheets

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Product

Resources

About

Light-Mediated Modulation of Enzyme-Mimetic Activity of CuMnO₂ Nanosheets