2D XBiSe3(X = As, Sb) monolayers with high anisotropic mobility and enhanced optical absorption in visible light region

Zhan, Li-Bo; Yang, Chuan‐Lu; Wang, Meishan; Ma, Xiao‐Guang

doi:10.1016/j.apsusc.2020.147137

Cited by 15 publications

(11 citation statements)

References 55 publications

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“…20 Yang et al found that XBiSe 3 (X = As, Sb) monolayers can also participate in photocatalytic water decomposition under strain engineering, indicating that XBiSe 3 has broad application prospects in the field of photocatalysis. 21 It is reported that the Janus material In 2 X 2 X′ (X and X′ = S, Se, or Te) monolayer is an excellent photocatalytic material with high photocatalytic efficiency. 22 In addition, many 2D Janus materials, such as Janus Pd 4 S 3 Se 3 , Pd 4 S 3 Te 3 , and Pd 4 Se 3 Te 3 , 23 PtSSe, 17 PdSSe, 24 AlBiX 3 (X = S, Se, Te) 25 and Ag 2 X (X = S, Se) 26 have also been theoretically predicted.…”

Section: Introductionmentioning

confidence: 94%

Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Yan

et al. 2023

J. Mater. Chem. C

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Section: Introductionmentioning

confidence: 94%

Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Yan

et al. 2023

J. Mater. Chem. C

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“…This value outperforms those of some 2D semiconductors such as MoS 2 , XTeI (X = In, Ga), As 2 Te 3 , WSSe, WSe 2 , WS 2 , and RhYX (Y = I, Cl, Br, I; X = S, Se, and Te) 23,59,61−63 and comparable to those of MoSSe and C 6 H 6 64,65 but lower than those of 2D XBiSe 3 (X = As and Sb) monolayers. 30 According to the obtained band gap values with the hybrid functionals HSE (1.23 < E gap < 3.00 eV), the predicted semiconducting AsBiX 3 monolayers may serve as photocatalysts for water splitting. In fact, a promising photocatalyst for water splitting should possess a band gap greater than the free energy of water splitting (1.23 eV) to maximally harvest visible power.…”

Section: Acs Applied Electronic Materialsmentioning

confidence: 99%

Predicting Novel 2D AsBiX₃ (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties

Naoures,

Tarek,

Mourad

et al. 2023

ACS Appl. Electron. Mater.

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The design of two-dimensional multifunctional materials is highly desirable for nanoscale device applications. In this study, we report the structural, electronic, mechanical, and photocatalytic properties of chalcogenide-based monolayers AsBiX 3 (X = S, Se, and Te) using first-principles calculations. The stability of these monolayers is confirmed through energetic and mechanical analyses, as well as ab initio molecular dynamics simulations. The analysis of mechanical properties reveals significant mechanical anisotropy and a bidirectional in-plane negative Poisson ratio in the monolayers. Additionally, the computed electronic band structures, obtained with and without spin−orbit coupling, indicate that these monolayers are indirect-gap semiconductors. At the Heyd− Scuseria−Ernzerhof level, the values of the band gap are determined to be 1.91 eV for AsBiS 3 , 1.66 eV for AsBiSe 3 , and 1.32 eV for AsBiTe 3 . These monolayers have a very high absorbance on the order of ∼5 × 10 5 cm −1 in the visible and ultraviolet regions with considerable anisotropy. We also found that monolayers hold a high mobility anisotropy. The predicted solar-to-hydrogen efficiency of all monolayers surpasses the critical value (>10%) for the economical production of hydrogen from photocatalytic water splitting. Notably, AsBiS 3 and AsBiSe 3 monolayers have appropriate band-edge positions that perfectly match the conditions for photocatalytic water splitting at pH = 0, and the band gap and band-edge positions can be adjusted through strain engineering. With these outstanding properties, AsBiX 3 (X = S, Se, and Te) monolayers present themselves as promising candidates for applications in optoelectronics, mechanics, and photocatalytic water splitting.

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“…Jiang et al [62] demonstrated that the influence of chirality, size, and strain on Young's modulus of MoS 2 could be analyzed by classical molecular dynamics simulation based on Stillinger-Weber potential, and it was also found that the Young's modulus of MoS 2 was converged to 229.0 GPa under periodic boundary conditions. In 2016, Xiong and Cao [63] simulated that 1eV/1.32eV 168 [58] h-TiO 2 − − 2.35 0.95 [59,60] and the interlayer spacing is ≈0.53 nm. The monolayer BP is also called the honeycomb-folded shape of phosphorus.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…In 2008, Patil et al [80] prepared Sb-doped Bi 2 Se 3 thin films by improved arrested precipitation technique (APT). The monolayer Bi 2 Se 3 has an indirect bandgap of 1.1 eV (HSE06)/1.32 eV (GW) and an electron mobility of 1.68 × 10 5 cm 2 V −1 s −1 , [58] which reveals its great potential in optoelectronic applications. Besides that, TMDs also have tunable energy bandgaps due to their unique structures, and the corresponding bandgap increases with the decreasing layers.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Flexible 2D Materials beyond Graphene: Synthesis, Properties, and Applications

Gong

et al. 2022

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properties and are proved to be potential in the fields of optoelectronics, photonics, biosensing as well as energy conversion and storage. Although centimeter-scale graphene single crystal has been obtained, it is not suitable for electronic switches in traditional transistors due to its semimetallic nature and large dark-current. Even many technologies have been proposed to create the energy bandgap in graphene, the value is remaining too small to realize practical applications. [2] Therefore, scientists are gradually changing the direction of research focusing on 2D materials beyond graphene, such as transition metal dichalcogenides (TMDs), graphitic carbon nitride, MXenes, hexagonal boron nitride (h-BN), hexagonal metal oxide (h-MO), and transition metal oxides (TMOs). As expected, 2D materials can provide a completely suspended surface without dangling bonds, so that the corresponding devices can minimize the influence of various surface states (Figure 1). [3] Benefitting from these excellent features, the 2D transistor can obtain a very low subthreshold swing (SS≈70 mV decade −1 ), which is comparable to the most advanced silicon (Si) transistor. [4] Due to excellent mechanical flexibility and compatibility with low-temperature manufacturing processes, 2D materials are expected to be used in flexible electronic products with plastic substrates. [5][6][7] The use of 2D materials in flexible electronic products can overcome several technical challenges in systems based on traditional materials, such as low mobility (typically below 10 cm 2 v −1 s −1 ), high driving voltage of organic materials, [8,9] complex technological processes, and large leakage current of polycrystalline Si. [10,11] Beyond their excellent electrical properties, 2D materials also exhibit a high degree of flexibility and transparency. Strong covalent bonds in the plane (Figure 1) make the 2D material mechanically robust, resulting in high fracture strains. [12][13][14] Mechanical robustness makes 2D materials suitable for flexible electronic products (Figure 2 reveals the roadmap of 2D materials used in flexible devices) that are subject to mechanical strain and cyclic stress. In addition, their atomic thickness makes them also suitable for transparent electronic products due to their high transparency in the visible range.In this paper, we first introduce the properties and preparation methods of 2D materials beyond graphene. Then, the applications of 2D materials in flexible devices are reviewed.2D materials are now at the forefront of state-of-the-art nanotechnologies due to their fascinating properties and unique structures. As expected, low-cost, high-volume, and high-quality 2D materials play an important role in the applications of flexible devices. Although considerable progress has been achieved in the integration of a series of novel 2D materials beyond graphene into flexible devices, a lot remains to be known. At this stage of their development, the key issues concern how to make further improvements to highperformance and scal...

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2D XBiSe3(X = As, Sb) monolayers with high anisotropic mobility and enhanced optical absorption in visible light region

Cited by 15 publications

References 55 publications

Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Predicting Novel 2D AsBiX₃ (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties

Flexible 2D Materials beyond Graphene: Synthesis, Properties, and Applications

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2D XBiSe3(X = As, Sb) monolayers with high anisotropic mobility and enhanced optical absorption in visible light region

Cited by 15 publications

References 55 publications

Two-dimensional Janus monolayers Al2XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Two-dimensional Janus monolayers Al2XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Predicting Novel 2D AsBiX3 (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties

Flexible 2D Materials beyond Graphene: Synthesis, Properties, and Applications

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Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Two-dimensional Janus monolayers Al₂XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

Predicting Novel 2D AsBiX₃ (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties