Theoretical prediction of the electronic structure, optical properties and contact characteristics of type-I MoS2/MoGe2N4 heterostructure towards optoelectronic devices

Dalton Transactions, Journal Year: 2024, Volume and Issue: 53(21), P. 9072 - 9080

Published: Jan. 1, 2024

The combination of two different 2D semiconductors to generate van der Waals heterostructures is an effective strategy tailor their physical properties, paving the way for development next-generation devices with improved performance and functionality.

Language: Английский

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A Review of Bandgap Engineering and Prediction in 2D Material Heterostructures: A DFT Perspective

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(23), P. 13104 - 13104

Published: Dec. 6, 2024

The advent of two-dimensional (2D) materials and their capacity to form van der Waals (vdW) heterostructures has revolutionized numerous scientific fields, including electronics, optoelectronics, energy storage. This paper presents a comprehensive investigation bandgap engineering band structure prediction in 2D vdW utilizing density functional theory (DFT). By combining various materials, such as graphene, hexagonal boron nitride (h-BN), transition metal dichalcogenides, blue phosphorus, these exhibit tailored properties that surpass those individual components. Bandgap represents an effective approach addressing the limitations inherent material properties, thereby providing enhanced functionalities for range applications, transistors, photodetectors, solar cells. Furthermore, this study discusses current challenges associated with highlights future prospects aimed at unlocking full potential advanced technological applications.

Language: Английский

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Strain-free MoS₂/ZrGe₂N₄ van der Waals Heterostructure: Tunable Electronic Properties with Type-II Band Alignment

ACS Omega, Journal Year: 2024, Volume and Issue: 9(28), P. 30717 - 30724

Published: July 5, 2024

Vertically stacked van der Waals heterostructures (vdW-HS) amplify the scope of 2D materials for emerging technological applications, such as nanodevices and solar cells. Here, we present a first-principles study on formation energy electronic properties heterobilayer (HBL) MoS2/ZrGe2N4, which forms strain-free vdW-HS thanks to identical lattice parameters its constituents. This system has an indirect band gap with type-II alignment, highest occupied lowest unoccupied states localized MoS2 ZrGe2N4, respectively. Biaxial strain, generally reduces regardless compression or expansion, is applied tune HBL. A small amount tensile strain (>1%) leads indirect-to-direct transition, thereby shifting edges at center Brillouin zone leading optical absorption in visible region. These results suggest potential application HBL MoS2/ZrGe2N4 optoelectronic devices.

Language: Английский

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Promising Photoelectronic Properties of Two-Dimensional MoSi₂N₄/WS₂ Heterojunction: A First-Principles Study

ACS Applied Electronic Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 16, 2024

In this paper, the design of a two-dimensional MoSi2N4/WS2 van der Waals heterojunction (vdWH) and its optoelectronic device are reported. First-principles calculations predicted that vdWH exhibits direct band gap, with electron mobility reaching 8431 cm2 V–1 s–1, light absorption coefficient is 14 × 105 4 cm–1 in ultraviolet visible regions, respectively. By employing nonequilibrium Green's function method, proposed two-probe based on has responsivity 0.229 A W–1 an external quantum efficiency 73.2%. It also peak photocurrent region 35 nA/nm. The present results show great application potential photodetector devices.

Language: Английский

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Tunable electronic and optical properties of a type-II GaP/SiH van der Waals heterostructure as photocatalyst: A first-principles study

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 88, P. 1256 - 1266

Published: Sept. 25, 2024

Language: Английский

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Bifunctional MoS2@Cu2O heterojunction within scaffold for dual-mode synergistic antibacterial effects

Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 162154 - 162154

Published: Dec. 1, 2024

Language: Английский

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Engineering electronic structures and optical properties of a MoSi₂N₄ monolayer via modulating surface hydrogen chemisorption

RSC Advances, Journal Year: 2023, Volume and Issue: 13(38), P. 26475 - 26483

Published: Jan. 1, 2023

Surface engineering of a MoSi 2 N 4 monolayer through hydrogenation can lead to continuous tuning its bandgap with an enhanced light absorption in visible/near-infrared regions, enabling promising applications optoelectronic fields.

Language: Английский

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Band alignment type I, II transformations in Hf₂CO₂/MoS₂ heterostructures using biaxial strain, external electric field, and interlayer coupling: a first principal investigation

Physical Chemistry Chemical Physics, Journal Year: 2023, Volume and Issue: 25(46), P. 32062 - 32070

Published: Jan. 1, 2023

The transition to neuromorphic devices is relevant the development of materials capable providing electronic switching in response external stimuli.

Language: Английский

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Electronic structure and optical spectra of MSi₂N₄ (M = Mo, Ta, V) materials with single-atom decoration: a first-principles study

Journal of Materials Chemistry C, Journal Year: 2023, Volume and Issue: 11(43), P. 15097 - 15105

Published: Jan. 1, 2023

Single atom decoration can modify the electronic properties, making TaSi 2 N 4 suitable for spintronics and turning VSi into a half-metal semiconductor. These findings have potential applications in advanced devices.

Language: Английский

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Tunable structural phases and electronic properties of group V MSi₂N₄ (M = V, Nb, Ta) nanosheets via surface hydrogenation: a first-principles study

Journal of Materials Chemistry C, Journal Year: 2023, Volume and Issue: 11(48), P. 17034 - 17043

Published: Jan. 1, 2023

Surface hydrogenation is revealed to be an effective way achieve phase engineering in group V MSi 2 N 4 materials, which undergo structural transitions both central MN and surface SiN layers.

Language: Английский

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