Prediction of a ternary two-dimensional pentagonal Zn2C2P2 monolayer for photocatalytic water splitting with high carriers mobility

Liu, Xiaobiao; Shao, Xiaofei; Zheng, Yiming; Qi, Shiyang; Zhang, Mengjiao; Li, Hui; Liu, Cong; Tan, Ming; Zheng, Dan; Zhao, Mingwen

doi:10.1016/j.apsusc.2020.146197

Cited by 16 publications

(7 citation statements)

References 41 publications

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“…To account for possible inhomogeneous deformation effects, we utilized a 2 × 2 supercell of the rippled Ge 9 C 15 monolayer to calculate the elastic constants, employing the same method as that used in our previous study. 28 Our calculations show that the elastic constants of the rippled Ge 9 C 15 monolayer calculated from the primitive cell are almost the same as those derived from the 2 × 2 supercell. This similarity between the elastic constants implies that the primitive cell is sufficiently large for evaluating the elastic constants.…”

Section: Mechanical Propertiessupporting

confidence: 64%

“…These elastic constants satisfy the criteria for mechanical stability of a 2D material, specifically C 66 > 0 and C 11 × C 22 – C 12 2 > 0, indicating that the rippled Ge 9 C 15 monolayer is mechanically stable. The Poisson’s ratio ν (θ) and Young’s modulus Y (θ) in an arbitrary θ direction are expressed as in Scheme :…”

Section: Resultsmentioning

confidence: 99%

“…These elastic constants satisfy the criteria for mechanical stability of a 2D material, specifically C 66 > 0 and C 11 × C 22 − C 12 2 > 0, indicating that the rippled Ge 9 C 15 monolayer is mechanically stable. The Poisson's ratio ν (θ) and Young's modulus Y (θ) in an arbitrary θ direction are expressed as in Scheme 1: 28 The correlation between the Young's modulus Y (θ) and angle θ is plotted in polar form in Figure 2a. Notably, the directions θ and θ + π share the same strain axis and, thus, have the same elastic constants.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

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First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

Liu,

Zheng,

Jiang

et al. 2023

ACS Appl. Nano Mater.

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Two-dimensional (2D) materials comprising Group-IV elements have garnered significant attention owing to their captivating properties and immense potential for application in nanotechnology. Based on first-principles calculations, we propose a stable configuration of a 2D germanium carbide material, namely, Ge 9 C 15 monolayer, which exhibits a unique rippled geometry. Our calculations reveal that this Ge 9 C 15 monolayer exhibits an anisotropic Young's modulus ranging from 25.3 to 70.4 GPa•nm, as well as auxeticity characterized by a negative Poisson's ratio of up to −0.6. The coexistence of sp 2 and sp 3 hybridization, along with mixed binding characteristics, results in a direct bandgap of 2.06 eV. Remarkably, the electronic properties of the rippled Ge 9 C 15 monolayer, including bandgaps, band edges, and work function, remain robust even under extensile strains of up to 6%. Additionally, it exhibits high sunlight absorption and an appropriate band edge, rendering it highly promising for photocatalytic water splitting. The analysis of Gibbs free energy reveals that the rippled Ge 9 C 15 monolayer possesses photogenerated electrons with a highly favorable redox potential; multiple sites throughout the material fulfill the criteria of hydrogen reduction reaction. These findings expand the application scope of 2D Group-IV materials to diverse fields such as photocatalysis, electronic devices, and nanomechanics.

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Section: Mechanical Propertiessupporting

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

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First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

Liu,

Zheng,

Jiang

et al. 2023

ACS Appl. Nano Mater.

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“…The design of pentagon-based 2D structures is no longer limited to unitary or binary forms. More recently, in parallel with the attempts to explore novel 2D pentagonal structures, the formation of ternary pentasheets has been proposed [15][16][17]. It has already been shown in transition metal dichalcogenides (TMDs) that going from binary to ternary systems can offer additional degrees of freedom, which leads to distinct physical properties [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications

Varjovi

Kılıç

Durgun

2022

Phys. Rev. Materials

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In recent years many attempts have been made to discover new types of two-dimensional (2D) nanostructures with novel properties beyond the hexagonal crystals. The prediction of pentagraphene has sparked a great deal of research interest to investigate 2D pentagonal systems. In line with these efforts, in this paper, we propose a 2D ternary pentagonal monolayer of BNSi (penta-BNSi) and systematically investigate its structural, vibrational, mechanical, piezoelectric, electronic, photocatalytic, and optical properties by performing first-principles methods. We verify the stability of the penta-BNSi monolayer from the dynamical, thermal, and mechanical aspects based on phonon dispersion, ab initio molecular dynamics, and elastic tensor analysis, respectively. The mechanical properties are examined by calculating in-plane stiffness (Y 2D ), Poisson's ratio (ν), and ultimate tensile strength and penta-BNSi is found to be soft and ductile. The electronic structure and electronic transport calculations indicate that the penta-BNSi monolayer possesses a quasidirect band gap and anisotropic, potentially high carrier mobility. Due to the noncentral symmetric character and semiconducting feature, an intrinsic piezoelectric response emerges in the structure. In addition, penta-BNSi has a suitable band gap as well as proper band edge positions for photocatalytic water splitting within practical pH levels. The analysis of optical properties, including many-body effects, points out strong exciton binding and high light absorption in the visible and near-UV parts of the spectrum. Our findings not only expand the family of 2D pentagonal materials but also uncover an ideal ultrathin material for photocatalytic applications.

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“…Theoretical calculations, such as high throughput computing can provide beneficial assistance in prediction and identification of new pentagonal 2D materials from the thousands of 2D materials that theoretically exist. [226][227][228][229][230][231] With the growth of this material family, more unprecedented pentagonal 2D materials may be expected, for instance, superconductor, topological insulator, and magnetics.…”

Section: Continuous Expansion Of This Materials Familymentioning

confidence: 99%

Pentagonal 2D Transition Metal Dichalcogenides: PdSe₂ and Beyond

Liang

Chen

Zhang

et al. 2022

Adv Funct Materials

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2D materials with common hexagonal crystal structures, such as graphene, hexagonal boron nitride, and transition metal dichalcogenides have attracted great interest due to their novel physical and chemical properties. Pentagonal transition metal dichalcogenides (TMDs) exhibit distinct optical, electrical, and chemical properties, with valuable functionalities for various applications. This review highlights some of the most important developments in this field, with emphasis on their functionalities for neuromorphic computing, transistors, photodetection, catalysts, etc. Strategies for modifying their physical and chemical properties as well as device performance including defect engineering and interface engineering are presented. Finally, a forward‐looking outlook of pentagonal 2D materials is discussed.

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Prediction of a ternary two-dimensional pentagonal Zn2C2P2 monolayer for photocatalytic water splitting with high carriers mobility

Cited by 16 publications

References 41 publications

First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications

Pentagonal 2D Transition Metal Dichalcogenides: PdSe₂ and Beyond

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Prediction of a ternary two-dimensional pentagonal Zn2C2P2 monolayer for photocatalytic water splitting with high carriers mobility

Cited by 16 publications

References 41 publications

First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge9C15 Monolayers: Implications for Photocatalytic Water Splitting

First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge9C15 Monolayers: Implications for Photocatalytic Water Splitting

Ternary pentagonal BNSi monolayer: Two-dimensional structure with potentially high carrier mobility and strong excitonic effects for photocatalytic applications

Pentagonal 2D Transition Metal Dichalcogenides: PdSe2 and Beyond

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First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

First-Principles Study of the Auxetic and Photocatalytic Properties of Rippled Ge₉C₁₅ Monolayers: Implications for Photocatalytic Water Splitting

Pentagonal 2D Transition Metal Dichalcogenides: PdSe₂ and Beyond