MA2Z4 family heterostructures: Promises and prospects

Applied Physics Reviews, Journal Year: 2023, Volume and Issue: 10(4)

Published: Nov. 22, 2023

Recent experimental synthesis of ambient-stable MoSi2N4 monolayer has garnered enormous research interest. The intercalation morphology MoSi2N4—composed a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two silicon (Si-N) outer sub-monolayers—has motivated the computational discovery an expansive family synthetic MA2Z4 monolayers with no bulk (3D) material counterpart (where M = metals or alkaline earth metals; A Si, Ge; and N N, P, As). exhibit interesting electronic, magnetic, optical, spintronic, valleytronic, topological properties, making them compelling platform for next-generation device technologies. Furthermore, heterostructure engineering enormously expands opportunities MA2Z4. In this review, we summarize recent rapid progress in design MA2Z4-based heterostructures based on first-principle density functional theory (DFT) simulations—a central work horse widely used to understand physics, chemistry, general rules specific targeted functions. We systematically classify their contact types, review physical focus performances electronics, optoelectronics, energy conversion applications. performance promises applications that include electrical contacts, transistors, spintronic devices, photodetectors, solar cells, photocatalytic water splitting. present several prospects heterostructures, which hold potential guide next phase exploration, moving beyond initial “gold rush” research. This unveils vast application paves roadmap future development devices.

Language: Английский

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A new family of septuple-layer 2D materials of MoSi2N4-like crystals

Nature Reviews Physics, Journal Year: 2024, Volume and Issue: 6(7), P. 426 - 438

Published: June 17, 2024

Language: Английский

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Strain Engineering the Optoelectronic and HER Behavior of MoS₂/ZnO Heterojunction: A DFT Investigation

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 2731 - 2741

Published: March 6, 2025

The rational design of heterojunctions by coupling two or more two-dimensional (2D) materials is regarded as a feasible strategy to efficiently enhance photocatalytic-hydrogen performance capturing solar energy address the increasing global crisis. In this work, functional MoS2/ZnO heterojunction proposed based on first-principles simulation. Our results reveal that photogenerated electrons and holes in follow specific Z-scheme pathway, highly facilitating redox reactions optimizing optical properties visible-light region. Under external strain, demonstrates improved HER remarkable optical-harvesting capabilities. Interestingly, free for only -0.04 eV under -5% compressive highlighting its promising potential photocatalytic hydrogen production. We observe absorption edge spectrum shifts gradually infrared region with tensile biaxial strains, whereas strains result blue-shift spectrum. Additionally, all achieve excellent solar-to-hydrogen (STH) efficiencies exceeding 10%, demonstrating their capability store sufficient energy. work offers novel exploring efficient photocatalysts field ability modulate activity through strain.

Language: Английский

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A resilient type-III broken gap Ga2O3/SiC van der Waals heterogeneous bilayer with band-to-band tunneling effect and tunable electronic property

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: June 3, 2024

Abstract The potential of van der Waals (vdW) heterostructure to incorporate the outstanding features stacked materials meet a variety application requirements has drawn considerable attention. Due unique quantum tunneling mechanisms, type-III broken-gap obtained from vdW is promising design strategy for field-effect transistors. Herein, Ga 2 O 3 /SiC bilayer with inherent broken gap band alignment been revealed through first-principles calculation. underlying physical mechanism form thoroughly studied. overlapping structures, window 0.609 eV created, which enables charges tunnel VBM SiC layer CBM and fulfills required condition band-to-band tunneling. External electric field strain can be applied tailor electronic behavior heterostructure. Positive external compressive vertical enlarge enhance (BTBT) scheme while negative tensile shorten BTBT window. Under as well biaxial strain, hetero-bilayer maintains alignment, revealing its capability tolerate resilience. All these results provide compelling platform high performance effect transistor.

Language: Английский

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Structural regulation of WS2/XSe (X = Al, Ga, In) heterostructure from first-principles calculations for bandstructure engineering

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 189, P. 109305 - 109305

Published: Jan. 19, 2025

Language: Английский

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The modulation of the electronic properties of MoSi2N4/CdS heterostructure by interlayer spacing, strain, and electric field: A first-principles investigations

Chinese Journal of Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 1, 2025

Language: Английский

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Piezotronics and Tribotronics of 2D Materials

Materials Science and Engineering R Reports, Journal Year: 2025, Volume and Issue: 164, P. 100951 - 100951

Published: Feb. 20, 2025

Language: Английский

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First-Principles Insights into Interlayer Distance, Strain, and Electric Field-Modulated Electronic Properties of FeCl₃/WSi₂N₄ Heterostructures

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: March 26, 2025

Language: Английский

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First-principles study on the electronic and optical properties of pn-type SnO/MoS2 heterojunction tuned by various intrinsic vacancy defects and layer thicknesses

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 177, P. 108362 - 108362

Published: March 26, 2024

Language: Английский

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MoSi2N4/WO2 van der Waals heterostructure: Theoretical prediction of an effective strategy to boost MoSi2N4′s nanoelectronic and optoelectronic applications

Computational Materials Science, Journal Year: 2023, Volume and Issue: 231, P. 112617 - 112617

Published: Nov. 1, 2023

Language: Английский

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