Bending rigidity of transition metal dichalcogenide monolayers from first-principles

Kang, Lai; Zhang, Wei-Bing; Zhou, Fa; Zeng, Fanxin; Tang, Bi‐Yu

doi:10.1088/0022-3727/49/18/185301

Cited by 45 publications

(32 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This value is easily calculated in DFT and compares well to measurements of free-standing layers [80]. With this definition of the thickness, we agree well with the theoretical calculations of the bending rigidity of Lai et al [107]. We calculate the bending rigidity using the larger of the two in-plane Young's moduli and the maximum thickness of the layer, as reported in Table I.…”

Section: Resultssupporting

confidence: 86%

See 1 more Smart Citation

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

Pike

Dewandre

Troeye

et al. 2019

Phys. Rev. Materials

View full text Add to dashboard Cite

First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a single material or physical property. Here we use a single first-principles methodology on the whole family of systems, to investigate in depth the relationships between different physical properties, the underlying symmetry and the composition of these materials, and observe trends. We compare to bulk counterparts to show strong interlayer effects in triclinic compounds. Previously unobserved relationships between these monolayer compounds become apparent. These trends can then be exploited by the materials science, nanoscience, and chemistry communities to better design devices and heterostructures for specific functionalities.

show abstract

Section: Resultssupporting

confidence: 86%

“…As noted in Refs. [107] and [108], the definition of the thickness, d, of the thin plate is potentially ambiguous when dealing with twodimensional materials. Experimentally, the thickness of these materials frequently includes the height of the vdW gap.…”

Section: Resultsmentioning

confidence: 99%

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

Pike

Dewandre

Troeye

et al. 2019

Phys. Rev. Materials

View full text Add to dashboard Cite

show abstract

“…The parameters , , , , , , , and were determined from previous DFT calculations 60,65–67 ; alleviating the need to determine continuum plate theory parameters based on assumptions such as, e.g., effective plate thickness. Comparisons of plate theory with DFT calculations show that the two are in reasonable agreement (e.g., for the stiffness ) 67 . Thus, the primary assumption in the continuum plate theory is to only include the lowest order deformation terms in the elastic energy, consistent with the small strains encountered here ().…”

Section: Resultsmentioning

confidence: 99%

The MoSeS dynamic omnigami paradigm for smart shape and composition programmable 2D materials

et al. 2019

View full text Add to dashboard Cite

The properties of 2D materials can be broadly tuned through alloying and phase and strain engineering. Shape programmable materials offer tremendous functionality, but sub-micron objects are typically unachievable with conventional thin films. Here we propose a new approach, combining phase/strain engineering with shape programming, to form 3D objects by patterned alloying of 2D transition metal dichalcogenide (TMD) monolayers. Conjugately, monolayers can be compositionally patterned using non-flat substrates. For concreteness, we focus on the TMD alloy MoSeS; i.e., MoSeS. These 2D materials down-scale shape/composition programming to nanoscale objects/patterns, provide control of both bending and stretching deformations, are reversibly actuatable with electric fields, and possess the extraordinary and diverse properties of TMDs. Utilizing a first principles-informed continuum model, we demonstrate how a variety of shapes/composition patterns can be programmed and reversibly modulated across length scales. The vast space of possible designs and scales enables novel material properties and thus new applications spanning flexible electronics/optics, catalysis, responsive coatings, and soft robotics.

show abstract

“…Moreover, our fits predict that the bending rigidity of the 1T phase should be roughly 2 times larger than that of the 2H phase, consistent with the results in Figure . Experiments and simulations, have estimated the bending rigidity of the 2H phase in the range of approximately 7–13 eV. Thus, the SW model of MoS 2 predicts that the 1T phase would have a rigidity of roughly 14–24 eV, with additional contributions from energetics that are not captured in the SW model.…”

Section: Resultsmentioning

confidence: 99%

Thermal Ripples in Model Molybdenum Disulfide Monolayers

Remsing

Waghmare

Klein

2016

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

Molybdenum disulfide (MoS 2 ) monolayers have the potential to revolutionize nanotechnology. To reach this potential, it will be necessary to understand the behavior of this two-dimensional (2D) material on large length scales and under thermal conditions. Herein, we use molecular dynamics (MD) simulations to investigate the nature of the rippling induced by thermal fluctuations in monolayers of the * Dr. R. C. Remsing

show abstract

Bending rigidity of transition metal dichalcogenide monolayers from first-principles

Cited by 45 publications

References 38 publications

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

Vibrational and dielectric properties of monolayer transition metal dichalcogenides

The MoSeS dynamic omnigami paradigm for smart shape and composition programmable 2D materials

Thermal Ripples in Model Molybdenum Disulfide Monolayers

Contact Info

Product

Resources

About