Multiscale numerical simulation of in-plane mechanical properties of two-dimensional monolayers

Yengejeh, Sadegh Imani; Kazemi, Seyedeh Alieh; Wen, William; Wang, Yun

doi:10.1039/d1ra01924d

Cited by 9 publications

(9 citation statements)

References 168 publications

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“…The Young's and shear moduli and Poisson's ratio were calculated using the same method explained in our previous studies in detail. 2,31,32 The data were obtained from post-processing the DFT results using the VASPKIT code. 33…”

Section: Computational Detailsmentioning

confidence: 99%

“…Transition metal dichalcogenides (TMDs) have attracted tremendous attention as they exhibit outstanding physical and chemical characteristics. [1][2][3][4][5][6] Their two-dimensional (2D) structures possess the chemical formula of MX2 (M represents a transition metal atom, e.g. molybdenum (Mo) or tungsten (W), and X represents a chalcogen atom, e.g.…”

Section: Introductionmentioning

confidence: 99%

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Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers

et al. 2023

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers

et al. 2023

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“…The mechanical properties were investigated based on the elastic constants (C ij ) of the group VA monolayers, which were calculated according to generalized Hooke's law. 48 First, the total energies as a function of strain (ε) in the strain range −2.0% ≤ ε ≤ 2.0% with an increment of 0.5% were calculated. Then, the elastic constants C ij were obtained by fitting a second-order polynomial to the change in the total energy versus applied strain by using the post-processing VASPKIT code.…”

Section: Computational Detailsmentioning

confidence: 99%

“…A more negative E coh value suggests a more thermally stable structure. The mechanical properties were investigated based on the elastic constants ( C ij ) of the group VA monolayers, which were calculated according to generalized Hooke’s law . First, the total energies as a function of strain (ε) in the strain range –2.0% ≤ ε ≤ 2.0% with an increment of 0.5% were calculated.…”

Section: Computational Detailsmentioning

confidence: 99%

First-Principles Study of Group VA Monolayer Passivators for Perovskite Solar Cells

Allen

Kang

Wang

2023

ACS Appl. Nano Mater.

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With the increasing energy demands, the production of high-performance perovskite solar cells at economic cost is favorable. However, there are limitations to their commercial applications due to defect formation and instability. Passivation technologies help support their desirable traits. Recently, experiments have proven nanoscale group VA monolayers to be good passivator candidates. Simulated by these recent results, we applied density functional theory to systematically investigate the structural, electronic, optical, and mechanical properties of α and β phases of group VA monolayers, including phosphorene, arsenene, antimonene, and bismuthene in this project. The theoretical results reveal the following: (1) α-phosphorene and β-arsenene have ideal valence band maximum locations, while all monolayers have ideal conduction band minimum locations for enhancing open-circuit potential; (2) most monolayers have light effective masses for improving short-circuit current densities; (3) the location of passivators is important due to their high absorption coefficients; and (4) α-arsenene, α-bismuthene, and α-antimonene are ductile, which can potentially be used in flexible solar cells. Overall, theoretical insights suggest that α-phosphorene and both α- and β-arsenene are promising passivators with the consideration of all the electronic, optical, and mechanical properties.

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“…However, experimental measurements of the electronic and mechanical properties of 2D materials face the challenge of synthesizing high-quality pristine crystals. Thus, numerical simulations have become a promising alternative due to the relatively good ability to predict the mechanical characteristics of 1T′ TMD materials [ 33 ].…”

Section: Introductionmentioning

confidence: 99%

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

Kazemi¹,

Yengejeh²,

Wang³

et al. 2022

Beilstein J. Nanotechnol.

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Transition metal dichalcogenides (TMDs) with a 1T′ layer structure have recently received intense interest due to their outstanding physical and chemical properties. While the physicochemical behaviors of 1T′ TMD monolayers have been widely investigated, the corresponding properties of layered 1T′ TMD crystals have rarely been studied. As TMD monolayers do not have interlayer interactions, their physicochemical properties will differ from those of layered TMD materials. In this study, the electronic and mechanical characteristics of a range of 1T′ TMDs are systematically examined by means of density functional theory (DFT) calculations. Our results reveal that the properties of 1T′ TMDs are mainly affected by their anions. The disulfides are stiffer and more rigid, diselenides are more brittle. In addition, the 1T′ polytype is softer than 2H TMDs. Comparison with the properties of the monolayers shows that the interlayer van der Waals forces can slightly weaken the TM–X covalent bonding strength, which can further influence the mechanical properties. These insights revealed by our theoretical studies may boost more applications of 1T′ TMD materials.

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Multiscale numerical simulation of in-plane mechanical properties of two-dimensional monolayers

Abstract: The recent progress of multiscale numeric methods for investigating in-plane mechanical properties of 2D monolayers is reviewed.

Cited by 9 publications

References 168 publications

Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers

Vacancy impacts on electronic and mechanical properties of MX2 (M = Mo, W and X = S, Se) monolayers

First-Principles Study of Group VA Monolayer Passivators for Perovskite Solar Cells

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

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