Substitutional transition metal doping in MoSi<sub>2</sub>N<sub>4</sub> monolayer: structural, electronic and magnetic properties

Abdelati, Mohamed A.; Maarouf, Ahmed A.; Fadlallah, Mohamed M.

doi:10.1039/d1cp04191f

Cited by 18 publications

(10 citation statements)

References 56 publications

(56 reference statements)

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“…The magnetic properties of MA 2 Z 4 family can be tuned by strain, adatoms and defects. [ 106,142,146,147,159,160 ] Similar to the case of magnetic thin films, [ 161–163 ] strain or stress also has a significant effect on magnetic behaviors of monolayer MA 2 Z 4 . The strain coefficient (α e ) is defined as the sensitivity of MAE to strain, which is expressed as α e = dE MAE / de .…”

Section: Versatile Propertiesmentioning

confidence: 99%

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family

Yin

Gong

Guo

2023

Adv Funct Materials

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The discovery of 2D layered MoSi 2 N 4 and WSi 2 N 4 without knowing their 3D parents by chemical vapor deposition in 2020 has stimulated extensive studies of 2D MA 2 Z 4 system due to its structural complexity and diversity as well as versatile and intriguing properties. Here, a comprehensive overview on the state-of-the-art progress of this 2D MA 2 Z 4 family is presented. Starting by describing the unique sandwich structural characteristics of the emerging monolayer MA 2 Z 4 , their versatile properties including mechanics, piezoelectricity, thermal transport, electronics, optics/optoelectronics, and magnetism is summarized and anatomized. The property tunability via strain engineering, surface functionalization and layered strategy is also elaborated. Theoretical and experimental attempts or advances in applying 2D MA 2 Z 4 to transistors, photocatalysts, batteries and gas sensors are then reviewed to show its prospective applications over a vast territory. New opportunities are further discussed and prospects are suggested for this emerging 2D family. The overview is anticipated to guide the further understanding and exploration on 2D MA 2 Z 4 .

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Section: Versatile Propertiesmentioning

confidence: 99%

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family

Yin

Gong

Guo

2023

Adv Funct Materials

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“…Theoretical calculations based on the deformation potential approach predict high intrinsic electron and hole mobilities of 270 cm 2 V −1 s −1 and 1200 cm 2 V −1 s −1 , respectively 18,19 , which result in a high on/off ratio of 4000 at 77 K in a back-gated field-effect transistor. The carrier type and bandgap of MoSi 2 N 4 can be easily manipulated by doping 20 . Interestingly, other 2D materials with the general formula MoSi 2 X 4 and the same structure as MoSi 2 N 4 can be obtained by elemental substitution and exhibit versatile properties 21 .…”

Section: Introductionmentioning

confidence: 99%

Excitons and light-emission in semiconducting MoSi2X4 two-dimensional materials

et al. 2022

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Semiconducting two-dimensional materials with chemical formula MoSi2X4 (X = N, P, or As) are studied by means of atomistic ground- and excited-state first-principles simulations. Full-fledged quasi-particle bandstructures within the G0W0 approach substantially correct the electronic bandgaps previously obtained with hybrid-functional density functional theory and highlight the absence of lateral valleys close in energy to the conduction band minimum. By solving the Bethe–Salpeter equation, we show that the optical properties are dominated by strongly bound excitons with the absorbance and maximum short-circuit current densities of MoSi2P4 and MoSi2As4 comparable to those of transition metal dichalcogenides. Due to the presence of the outer SiX layers, the exciton binding energies are smaller than those generally found for transition metal dichalcogenides. Long radiative lifetimes of bright excitons, over 10 ns at room temperature for MoSi2As4, and the absence of band-nesting are very promising for application in efficient ultra-thin optoelectronic devices.

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“…For the monolayer MoSiN, the band gap can be tuned through strain engineering [ 11 , 12 ]. Together with other functionalizations such as vacancy, doping, and atomic adsorption, MoSiN is expected to have high application potential in spintronics, energy conversion, highly efficient catalysis, and detection of ambient gas molecules [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. Furthermore, MoSiN has excellent piezoelectric properties, photocatalytic properties, excellent heat transport properties, and application prospects in valley electronics [ 21 , 22 , 23 , 24 , 25 , 26 , 27 ].…”

Section: Introductionmentioning

confidence: 99%

Electronic and Spintronic Properties of Armchair MoSi2N4 Nanoribbons Doped by 3D Transition Metals

Wang

2023

Nanomaterials

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Structural and physical properties of armchair MoSi2N4 nanoribbons substitutionally doped by 3d transition metals (TM) at Mo sites are investigated using the density functional theory combined with the non-equilibrium Green’s function method. TM doping can convert the nonmagnetic direct semiconductor into device materials of a broad variety, including indirect semiconductors, half semiconductors, metals, and half metals. Furthermore the 100% spin filtering behavior in spin-up and spin-down half metals, a negative differential resistance with peak-to-valley ratio over 140 and a rectification effect with ratio over 130 are predicted, as well as semiconductor behavior with high spin polarization.

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Substitutional transition metal doping in MoSi₂N₄ monolayer: structural, electronic and magnetic properties

Abstract: Monolayer MoSi2N4 (MoSiN) was successfully synthesized last year [Hong et al., Science 369, 670 (2020)]. The MoSiN monolayer exhibited semiconducting characteristics and exceptional ambient stability, calling for more studies of...

Cited by 18 publications

References 56 publications

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family

Excitons and light-emission in semiconducting MoSi2X4 two-dimensional materials

Electronic and Spintronic Properties of Armchair MoSi2N4 Nanoribbons Doped by 3D Transition Metals

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Substitutional transition metal doping in MoSi2N4 monolayer: structural, electronic and magnetic properties

Abstract: Monolayer MoSi2N4 (MoSiN) was successfully synthesized last year [Hong et al., Science 369, 670 (2020)]. The MoSiN monolayer exhibited semiconducting characteristics and exceptional ambient stability, calling for more studies of...

Cited by 18 publications

References 56 publications

Emerging Versatile Two‐Dimensional MoSi2N4 Family

Emerging Versatile Two‐Dimensional MoSi2N4 Family

Excitons and light-emission in semiconducting MoSi2X4 two-dimensional materials

Electronic and Spintronic Properties of Armchair MoSi2N4 Nanoribbons Doped by 3D Transition Metals

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Substitutional transition metal doping in MoSi₂N₄ monolayer: structural, electronic and magnetic properties

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family

Emerging Versatile Two‐Dimensional MoSi₂N₄ Family