Theoretical insight into structure stability, elastic property and carrier mobility of monolayer arsenene under biaxial strains

Guo, Donglin; Shao, Bin; Li, Chunhong; Ma, Yilong

doi:10.1016/j.spmi.2016.09.044

Cited by 35 publications

(8 citation statements)

References 42 publications

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“…The optimization process used the BFGS algorithm to optimize the 3x3x1 supercell arsenene structure. After geometry optimization, the lattice constant (a = b = 3.59 Å), As-As bond length (d = 2.50 Å), and fold height (h = 1.38 Å) were obtained, which are not much different from the results of previous studies [34,41,42]. Figure 3 shows the top and main views of the optimized B-and N-doped arsenenes.…”

Section: Stability and Energy Band Structure Of Different Doping Systemsmentioning

confidence: 66%

First-principles study of strain on BN-doped arsenene

Liu

et al. 2022

J Mol Model

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The effects of B, N, and BN doped arsenenes and different strains on the optoelectronic properties of BN doped arsenene were investigated using a rst-principles approach. The B, N, and BN doping caused the bandgap of arsenene to shift from indirect-direct and a strong charge-transfer occurred between arsenene and B, N and BN, and the transfer between N atoms and arsenene was more drastic. The structural stability and bandgap decrease gradually with the increase of tensile and compressive deformation, but the compressive deformation is easier to achieve stable modulation of the bandgap compared with tensile deformation. As atoms and B atoms make the main contribution to the BN-doped arsenene system, and N atoms contribute to some energy regions, the overall contribution is small. The absorption and re ection peaks are red-shifted with the increase of tensile and compressive deformation.

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Section: Stability and Energy Band Structure Of Different Doping Systemsmentioning

confidence: 66%

First-principles study of strain on BN-doped arsenene

Liu

et al. 2022

J Mol Model

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“…In other directions, the mechanical properties of SnO are significantly different from those of SnS and SnSe, which may be explained by the fact that SnO has a folded structure, different from the quasi-planar structures of SnS and SnSe. Furthermore, the Debye temperatures of SnO, SnS, and SnSe were 200.30, 93.00, and 72.00 K, respectively, lower than those of monolayer graphene (2300 K), black phosphorene (500 K), MoS 2 (600 K), and arsenene (230 K) . The lower Debye temperatures mean the bonds in SnX were relatively weak, consistent with their lower Young’s moduli.…”

Section: Resultsmentioning

confidence: 84%

“…For 2D materials, Young's modulus Y(θ) and Poisson's ratio υ(θ) can be expressed by polar coordinates, and the calculation formulas are written below: 39 were 200.30, 93.00, and 72.00 K, respectively, lower than those of monolayer graphene (2300 K), 46 black phosphorene (500 K), 47 MoS 2 (600 K), 48 and arsenene (230 K). 49 The lower Debye temperatures mean the bonds in SnX were relatively weak, consistent with their lower Young's moduli.…”

Section: Resultsmentioning

confidence: 85%

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Fang

Wei

Xiao

et al. 2022

ACS Appl. Energy Mater.

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Thermoelectric materials have attracted great attention due to their important applications in power generation, energy saving, and electric refrigeration. In this article, we designed three two-dimensional materials SnX (X = O, S, Se), which exhibit high stability. All three monolayers are direct band gap semiconductors with a "multivalley" characteristic in band structures, showing bandgaps of 2.87, 1.83, and 1.27 eV for SnO, SnS, and SnSe, respectively. In addition, the SnX monolayers with the optimum power factor values can be up to 0.91−0.97 W m −1 K −2 at room temperature. The small group velocities and strong anharmonic phonon behavior led to an intrinsic lattice thermal conductivity as low as ∼0.92−2.27 W m −1 K −1 . As results, SnX exhibit excellent thermoelectric properties, with the figure of merit (ZT) up to ∼0.07−0.52, ∼0.13−0.89, and ∼0.25−1.41 for SnO, SnS, and SnSe at temperatures of 300−700 K, respectively.

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“…Prospects for potential applications of monolayer arsenene were also explored through the studies of responses to external strain, electric field, magnetic field, and light stimuli. Strain exerted on arsenene nanomaterials is able to change geometric structures and affect the electronic orbital hybridization, charge distribution, and bond strength, 20,21,87,88,[125][126][127] paving the way for achieving novel electronic properties of the monolayer arsenene. When applying an electromagnetic field, arsenene monolayer may bear low light emission efficiency due to its indirect bandgap feature.…”

Section: Strain Engineeringmentioning

confidence: 99%

Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

Zhao

et al. 2018

WIREs Comput Mol Sci

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Research efforts in the area of two‐dimensional (2D) arsenene‐based materials have been fueled up recently due to similarities in honeycomb atomic structures and differences in physical and chemical properties between arsenene and graphene. The pioneering prediction of monolayered arsenene in 2015 and successful synthesis of multilayered arsenene nanoribbons in 2016 have promoted intensive subsequent studies, especially in the theoretical aspect. Density functional theory computations not only revealed desirable fundamental band gap, structural stability, and high carrier mobility of various arsenene‐based materials but also suggested promising applications in future optoelectronic and thermoelectric devices, as well as in the quantum spin Hall devices via surface functionalization and modulation of interlayer interactions. With an aim to present a comprehensive review on the tunable electronic structures of 2D arsenene‐based materials, our focus is placed on the tailoring routes through surface functionalization to modify the electronic and optoelectronic properties of the arsenenes. An emphasis is also given to recent progress in designing topological states in arsenene monolayers. The challenges and outlooks are also laid out in aspects of experimental fabrication, device performance, and arsenene‐based chemical reactions. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory

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Theoretical insight into structure stability, elastic property and carrier mobility of monolayer arsenene under biaxial strains

Cited by 35 publications

References 42 publications

First-principles study of strain on BN-doped arsenene

First-principles study of strain on BN-doped arsenene

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

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