Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study

Zhao, Hongwei; Xie, Feng; Liu, Yu‐Shen; Bian, Baoan; Yang, Guofeng; Ding, Yu; Gu, Yan; Yu, Yingzhou; Zhang, Xiumei; Huo, Xinxia; Hua, Bin; Ni, Xianfeng; Fan, Qian; Gu, Xing

doi:10.1016/j.mssp.2020.105588

Cited by 16 publications

(5 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Electronic, optical, and photocatalytic properties have a close relationship with the strain applied. The axial strain ε is defined as [65]:…”

Section: Strain Propertiesmentioning

confidence: 99%

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting

Chen¹,

Han²,

Jia³

et al. 2022

J. Phys. D: Appl. Phys.

View full text Add to dashboard Cite

Building novel van der Waals (vdW) heterostructures is a feasible method to expand material properties and applications. A MoSi2N4/blue phosphorus (BlueP) heterostructure is designed and investigated as a potential photocatalytic candidate by first-principle calculations. Based on the band alignment and electron transfer, MoSi2N4/BlueP exhibits the characteristics of direct Z-scheme vdW heterostructure, which is favorable for the spatial separation of photogenerated carriers and retains a strong redox capacity. Moreover, the MoSi2N4/BlueP possesses suitable band-edge positions for overall water splitting. Compared with the light absorption of two monolayer materials, the heterostructure has a stronger light absorption from the visible to ultraviolet region. The solar to hydrogen conversion efficiency can reach 21.1% for the heterostructure, which is over 3-fold and 4-fold as great as that of pristine MoSi2N4 and BlueP monolayers, respectively. All the results show that the MoSi2N4/BlueP heterostructure is a promising photocatalyst for overall water splitting, and it provides new possibilities for designing high-efficiency photocatalysts.

show abstract

“…Electronic, optical, and photocatalytic properties have a close relationship with the strain applied. The axial strain ε is defined as [65]:…”

Section: Strain Propertiesmentioning

confidence: 99%

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting

Chen¹,

Han²,

Jia³

et al. 2022

J. Phys. D: Appl. Phys.

View full text Add to dashboard Cite

show abstract

“…Ab-initio computations of atomic forces and energies were performed in the framework of density functional theory (DFT) using the Vienna Ab-initio Simulation Package (VASP) [28], the Perdew-Burker-Ernzerhof generalized-gradient approximation [29] to the exchange and correlation components of the electronic Hamiltonian. In order to improve the description of the interlayer interactions, the DFT-D3 of Grimme's empirical dispersion interaction was included in the calculations [2, [30][31][32]. All electronic self-consistent-field calculations were run with a convergence criterion of 1×10 −8 eV and a plane-wave energy cutoff of 550 eV.…”

Section: First-principles Calculationsmentioning

confidence: 99%

Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures

Pan,

Carrete,

Wang

et al. 2024

Phys. Rev. B

View full text Add to dashboard Cite

Calculating the thermal conductivity of heterostructures with multiple layers presents a significant challenge for state-of-the-art ab-initio methods. In this study we introduce an efficient neuralnetwork force field (NNFF) to explore the thermal transport characteristics of van der Waals heterostructures based on PtSTe, using both the phonon Boltzmann transport equation and molecular dynamics (MD) simulations. Besides demonstrating a remarkable level of agreement with both theoretical and experimental data, our predictions reveal that heterogeneous combinations like PtSTe-PtTe 2 display a notable reduction in thermal conductivity at room temperature, primarily due to broken out-of-plane symmetries and the presence of weak van der Waals interactions. Furthermore, our study highlights the superiority of MD simulations with NNFFs in capturing higher-order anharmonic phonon properties. This is demonstrated through the analysis of the temperature-dependent thermal conductivity curves of PtSTe-based van der Waals heterostructures, and advances our understanding of phonon transport in those materials.

show abstract

“…Although the concept of morphotaxy strongly relies on the development of experimental synthetic methods, theoretical studies will remain essential in guiding experimental efforts. As an example, the number of theoretical studies of Janus structures has rapidly grown, − which is helpful in identifying promising targets for synthesis. Theoretical studies are not only essential in describing and predicting properties but also aid in understanding the mechanisms of morphotaxial transformations ( e.g.…”

Section: Conclusion and Future Outlookmentioning

confidence: 99%

Morphotaxy of Layered van der Waals Materials

2022

View full text Add to dashboard Cite

Layered van der Waals (vdW) materials have attracted significant attention due to their materials properties that can enhance diverse applications including next-generation computing, biomedical devices, and energy conversion and storage technologies. This class of materials is typically studied in the two-dimensional (2D) limit by growing them directly on bulk substrates or exfoliating them from parent layered crystals to obtain single or few layers that preserve the original bonding. However, these vdW materials can also function as a platform for obtaining additional phases of matter at the nanoscale. Here, we introduce and review a synthesis paradigm, morphotaxy, where low-dimensional materials are realized by using the shape of an initial nanoscale precursor to template growth or chemical conversion. Using morphotaxy, diverse non-vdW materials such as HfO2 or InF3 can be synthesized in ultrathin form by changing the composition but preserving the shape of the original 2D layered material. Morphotaxy can also enable diverse atomically precise heterojunctions and other exotic structures such as Janus materials. Using this morphotaxial approach, the family of low-dimensional materials can be substantially expanded, thus creating vast possibilities for future fundamental studies and applied technologies.

show abstract

Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study

Cited by 16 publications

References 52 publications

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting

Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures

Morphotaxy of Layered van der Waals Materials

Contact Info

Product

Resources

About

Van der Waals heterostructures of Janus XSeTe (X = Mo, W) and arsenene monolayers: A first principles study

Cited by 16 publications

References 52 publications

A direct Z-scheme MoSi2N4/BlueP vdW heterostructure for photocatalytic overall water splitting

A direct Z-scheme MoSi2N4/BlueP vdW heterostructure for photocatalytic overall water splitting

Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures

Morphotaxy of Layered van der Waals Materials

Contact Info

Product

Resources

About

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting

A direct Z-scheme MoSi₂N₄/BlueP vdW heterostructure for photocatalytic overall water splitting