High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction

Huang, Xin; Xu, Liang; Xiao, Bin; Dong, Kejun; Yang, Kai; Li, Liangxing; Wang, Lingling

doi:10.1007/s10853-022-07601-1

Cited by 13 publications

(7 citation statements)

References 71 publications

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“…Additionally, Figure 1d-f present the band diagrams obtained from HSE06 functional calculations for AlN, MoGe 2 N 4 , and MoSiGeN 4 monolayers, showcasing their indirect band gaps of 3.78 eV, 1.27 eV, and 1.75 eV, respectively. These values are consistent with previous experimental and theoretical studies [43,56,57]. In summary, while some properties of these three monolayers exhibit potential for improvement, several stacked structures were constructed using quantum methods, with strain distributed between the MoGe 2 N 4 /AlN and MoSiGeN 4 /AlN layers.…”

Section: Resultssupporting

confidence: 88%

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

Shao,

Zeng,

Xiao

et al. 2024

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Van der Waals (vdW) heterostructures provide an effective strategy for exploring and expanding the potential applications of two-dimensional materials. In this study, we employ first-principles density functional theory (DFT) to investigate the geometric, electronic, and optical properties of MoGe2N4/AlN and MoSiGeN4/AlN vdW heterostructures. The stable MoGe2N4/AlN heterostructure exhibits an indirect band gap semiconductor with a type-I band gap arrangement, making it suitable for optoelectronic devices. Conversely, the stable MoSiGeN4/AlN heterostructure demonstrates various band gap arrangements depending on stacking modes, rendering it suitable for photocatalysis applications. Additionally, we analyze the effects of mechanical strain and vertical electric field on the electronic properties of these heterostructures. Our results indicate that both mechanical strain and vertical electric field can adjust the band gap. Notably, application of an electric field or mechanical strain leads to the transformation of the MoGe2N4/AlN heterostructure from a type-I to a type-II band alignment and from an indirect to a direct band transfer, while MoSiGeN4/AlN can transition from a type-II to a type-I band alignment. Type-II band alignment is considered a feasible scheme for photocatalysis, photocells, and photovoltaics. The discovery of these characteristics suggests that MoGe2N4/AlN and MoSiGeN4/AlN vdW heterostructures, despite their high lattice mismatch, hold promise as tunable optoelectronic materials with excellent performance in optoelectronic devices and photocatalysis.

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Section: Resultssupporting

confidence: 88%

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

Shao,

Zeng,

Xiao

et al. 2024

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“…1(a)). 50,51 Ti 2 CO 2 belongs to MXene with the hexagonal phase, and the C atom connects with the Ti atom and surface functionalization (-O). The lattice parameter is 3.03 Å for the Ti 2 CO 2 unit cell, which is consistent with previous reports (Fig.…”

Section: The Geometrical Configuration and Stability Of The Sic/ Ti 2...mentioning

confidence: 99%

A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation

Dai,

Sheng,

Zhou

et al. 2023

Phys. Chem. Chem. Phys.

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“…The photocatalytic efficiency can be effectively improved and costs reduced by constructing heterojunctions. Among two-dimensional nanomaterials, silicon carbide (SiC), [4][5][6] gallium nitride (GaN), 7,8 and graphitic carbon nitride (g-CN) [9][10][11] materials are of wide interest due to their large specific surface areas.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional AlN/g-CNs van der Waals type-II heterojunction for water splitting

Tao

Xiao

et al. 2023

Phys. Chem. Chem. Phys.

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High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction

Cited by 13 publications

References 71 publications

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation

Two-dimensional AlN/g-CNs van der Waals type-II heterojunction for water splitting

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High-efficiency photocatalyst based on a MoSiGeN4/SiC heterojunction

Cited by 13 publications

References 71 publications

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

Tunable Electronic and Optical Properties of MoGe2N4/AlN and MoSiGeN4/AlN van der Waals Heterostructures toward Optoelectronic and Photocatalytic Applications

A novel broken-gap chemical-bonded SiC/Ti2CO2 heterojunction with band to band tunneling: first-principles investigation

Two-dimensional AlN/g-CNs van der Waals type-II heterojunction for water splitting

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A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation