Two-dimensional tetrahexagonal 
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 = P, As, Sb) semiconductors for photocatalytic water splitting under visible light

Kılıç, Mehmet Emin; Rad, Soheil Ershad; Jahangirov, Seymur

doi:10.1103/physrevmaterials.6.035402

Cited by 9 publications

(6 citation statements)

References 56 publications

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“…Since the first publication of this manuscript, two new references (ref. 33 and 34) have been cited and discussed in the Introduction.…”

Section: Note Added After First Publicationmentioning

confidence: 99%

“…Its unique structure as well as the outstanding electronic and optical properties has attracted many scientists to explore the similar structures with excellent properties. Then, tetrahexcarbon-like th-SiC, 18 th-GeC, 18 AlN, 32 CN 2 33 and th-CX 2 (X = P, As and Sb) 34 were predicted, which can be promising candidates in electronics, optoelectronics and nanomechanics. However, no effective strategy to design and fabricate the tetrahexcarbon-like materials has been proposed.…”

Section: Introductionmentioning

confidence: 99%

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Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Liu

Wang

Zheng

et al. 2022

Phys. Chem. Chem. Phys.

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“…Since the first publication of this manuscript, two new references (ref. 33 and 34) have been cited and discussed in the Introduction.…”

Section: Note Added After First Publicationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Liu

Wang

Zheng

et al. 2022

Phys. Chem. Chem. Phys.

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“…3D THC is a brittle compound with high hardness. It must be noted that similar THC structures have also been investigated. , …”

Section: Introductionmentioning

confidence: 99%

“…It should be noted that THC is obtained from PG via a Stone-Wales transformation. THC and PG serve as the basis structures for the designation of other structures. ,− …”

Section: Introductionmentioning

confidence: 99%

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Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Rad

Foroutan

2023

Langmuir

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Graphene and its allotropes have attracted attention due to their special electronic, mechanical, and thermal properties. Numerous studies investigate their wetting behavior. Tetrahexcarbon (THC) is a new carbon allotrope and is obtained from pentagraphene. This research, examines THC's wettability properties using reactive molecular dynamics (MD) and density functional theory (DFT) simulations. The results of molecular dynamics simulation reveal that THC is a hydrophobic substrate with a contact angle of 113.4°± 2.8°. Using molecular dynamics, this research also evaluates quantities such as contact diameter, dipole moment, and density profile of water droplet. In addition, hydrogen and oxygen atoms' distribution functions, hydrogen bonds, path of the droplet's center of mass, and potential energy surface are presented. According to the simulation results, the droplet's structure on THC is slightly layered. Also, the water molecules' orientations in the interface are such that they do not allow the hydrogen bonds to form between water molecules and the THC substrate. The results of MD show that there are two different behavioral patterns for the hydrogen bonds between and within the water droplet's layers. Furthermore, this research utilizes DFT and AIMD in order to show how a water molecule interacts with THC. DFT exhibits that the water molecule's hydrogen atoms are toward the substrate. But an opposite configuration happens in the droplet−THC interface. The results of the atoms-in-molecules (AIM) theory indicate that there is a weak interaction between the water molecules and the THC substrate. The thermochemical results reveal that water molecules' adsorption is within the range of physical adsorption. Finally, NBO analysis shows that the THC's carbon atoms have a permanent partial charge. These results confirm that the THC is a hydrophobic material.

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Interface‐Dependent Electronic Structure and Optical Properties of Staggered Al₂STe/Ga₂STe van der Waals Heterostructures

Wang,

Pei,

Zhao

et al. 2023

Physica Rapid Research Ltrs

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2D Janus monolayers and van der Waals heterostructures (vdWHs) exhibit fascinating physical properties because of the destruction of symmetry. The interface‐dependent electronic and optical properties of vdWHs constructed by Janus Ga2STe and Al2STe are explored. The results reveal that all interfaces vdWHs exhibit staggered (type‐II) band alignment. Specifically, the S/Te and Te/Te interfaces vdWHs are indirect bandgap semiconductors, while the S/S and Te/S interfaces vdWHs are direct bandgap semiconductors. The staggered band alignment promotes the electron transfer between the donor and acceptor in vdWHs, and the power conversion efficiency (PCE) of the Te/Te interface vdWH is as high as 25.34%. Furthermore, both S/Te and Te/Te interfaces vdWHs can provide suitable photocatalytic performance for water splitting under pristine conditions. By applying biaxial strain, S/S and Te/S interfaces vdWHs can be used as a photocatalyst. Under the compressive strain of 1%, the PCE of Te/Te reaches 28.68%. Based on the G0W0 + Bethe–Salpeter equation, different interfaces vdWHs exhibit different landscapes of intralayer exciting or interlayer exciting. The revealed type‐II band alignment, strong optical absorption, and superior PCE of the Al2STe/Ga2STe vdWHs imply that these new proposed materials have broad application prospects in optoelectronic devices such as excitonic solar cells.

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Two-dimensional tetrahexagonal CX2 ( X = P, As, Sb) semiconductors for photocatalytic water splitting under visible light

Cited by 9 publications

References 56 publications

Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Interface‐Dependent Electronic Structure and Optical Properties of Staggered Al₂STe/Ga₂STe van der Waals Heterostructures

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Two-dimensional tetrahexagonal CX2 ( X = P, As, Sb) semiconductors for photocatalytic water splitting under visible light

Cited by 9 publications

References 56 publications

Two dimensional monolayers TetraHex-CX2 (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Two dimensional monolayers TetraHex-CX2 (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Interface‐Dependent Electronic Structure and Optical Properties of Staggered Al2STe/Ga2STe van der Waals Heterostructures

Contact Info

Product

Resources

About

Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Two dimensional monolayers TetraHex-CX₂ (X = N, P, As, and Sb) with superior electronic, mechanical and optical properties

Interface‐Dependent Electronic Structure and Optical Properties of Staggered Al₂STe/Ga₂STe van der Waals Heterostructures