Strain engineering of electronic properties of transition metal dichalcogenide monolayers

Maniadaki, Aristea E.; Kopidakis, Georgios; Remediakis, Ioannis N.

doi:10.1016/j.ssc.2015.11.017

Cited by 55 publications

(43 citation statements)

References 58 publications

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“…On the contrary, lack of significant strain on small MoS 2 nanoflakes on graphene leaves them almost unchanged. Our results suggest that H adsorption can be tuned through strain, which can be used to engineer TMDs electronic properties .…”

Section: Resultssupporting

confidence: 93%

“…The lattice mismatch is usually underlooked but it is expected to introduce some strain in the MoS 2 /graphene ‘heterobilayers'. Strain is known to alter significantly monolayer TMDs electronic and dielectric properties . We used different supercells of parallel monolayers of MoS 2 and graphene and we always found them energetically stable.…”

Section: Resultsmentioning

confidence: 98%

“…Comparing free-standing and MoS 2 /graphene hybrid systems we find that the effect of the support on the adsorption of H on MoS 2 nanostructures is quite significant when the substrate induces strain. adsorption can be tuned through strain, which can be used to engineer TMDs electronic properties [34].…”

Section: Resultsmentioning

confidence: 99%

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Hydrogen on hybrid MoS₂/graphene nanostructures

Maniadaki

Kopidakis

2016

Physica Rapid Research Ltrs

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Transition metal dichalcogenides are rising candidates for the replacement of Pt catalysts in water splitting. In this theoretical study we focus on the hydrogen evolution reaction part of this process and on how hydrogen (H) interacts with MoS2 nanostructures, free‐standing or positioned on a graphene substrate. Density functional theory calculations confirm the stability of such nanostructures and our results for H on several configurations, from 2D infinite monolayers to quasi‐1D MoS2 ribbons and quasi‐0D MoS2 flakes, are presented. We calculate the adsorption energy of H atoms on various sites of the MoS2 nanostructures, notably at Mo and S active edges. Comparing free‐standing and MoS2/graphene hybrid systems we find that the effect of the support on the adsorption of H on MoS2 nanostructures is quite significant when the substrate induces strain. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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Section: Resultssupporting

confidence: 93%

Section: Resultsmentioning

confidence: 98%

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Hydrogen on hybrid MoS₂/graphene nanostructures

Maniadaki

Kopidakis

2016

Physica Rapid Research Ltrs

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“…As a result, a large amount of research has been done on 2D TMDs using theoretical and experimental methods such as the transition of MoS 2 from an indirect to a direct semiconductor when reducing the dimensions from bulk and multilayers to a monolayer. [4][5][6][7][8][9][10][11][12][13][14][15][16] Magnetic 2D materials are especially interesting due to their potential use in spintronic devices. [17][18][19][20][21][22][23] The prediction of magnetic TMD materials has been subject to extensive theoretical investigation, such as the systematic change in magnetic properties through strain, 18,22,[24][25][26][27] hydrogenation, 27,28 and chemical substitution.…”

Section: Introductionmentioning

confidence: 99%

Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers

2017

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With the emergence of graphene and other two-dimensional (2D) materials, transition metal dichalcogenides have been intensely investigated as potential 2D materials using experimental and theoretical methods. VSe2 is an especially interesting material since its bulk modification exhibits a charge density wave (CDW), the CDW is retained even for few-layer nanosheets, and monolayers of VSe2 are predicted to be ferromagnetic. In this work, we show that electron correlation has a profound effect on the magnetic properties and dynamic stability of VSe2 monolayers and bilayers. Including a Hubbard-U term in the DFT calculations strongly affects the magnetocrystalline anisotropy in the 1T-VSe2 structure, while leaving the 2H-polytype virtually unchanged. This demonstrates the importance of electronic correlations for the electrical and magnetic properties of 1T-VSe2. The Hubbard-U term changes the dynamic stability and the presence of imaginary modes of ferromagnetic 1T-VSe2 while affecting only the amplitudes in the non-magnetic phase. The Fermi surface of non-magnetic of 1T-VSe2 allows for nesting along the CDW vector, but plays no role in ferromagnetic 1T-VSe2. Following the eigenvectors of the soft modes in non-magnetic 1T-VSe2 monolayers yields a CDW structure with a 4×4 supercell and Peierls-type distortion in the atomic positions and electronic structure. The magnetic order indicates the potential for spin density wave structures.

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“…et al Zhan et al Eg (Maniadaki et al) Eg+exciton (Maniadaki et al)0.00 0.25 0.50 0.75 1.00 1Uniaxial strain dependence of A-exciton PL peak energy shift for monolayer TMDs, comparing our calculations (in blue) with experimental data (symbols) along with their best fit line (red-dashed). References: Conley et al[5], Island et al[21], Wang et al[18], Zhang et al[19], Schmidt et al[20], Maniadaki et al[24].…”

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confidence: 99%

Strain dependence of photoluminescence and circular dichroism in transition metal dichalcogenides: a k · p analysis

Aas

Bulutay

2018

Opt. Express

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Within a two-band k · p method we analyze different types of strain for the K valley optical characteristics of a freestanding monolayer MoS 2 , MoSe 2 , WS 2 and WSe 2 . We predict that circular polarization selectivity for energies above the direct transition onset deteriorates/improves by tensile/compressive strain. Wide range of available strained-sample photoluminescence data can be reasonably reproduced by this simple bandstructure combined with accounting for excitons at a variational level. According to this model strain impacts optoelectronic properties through its hydrostatic component, whereas the shear strain only causes a rigid wavevector shift of the valley. Furthermore, under the stress loading of flexible substrates the presence of Poisson's effect or the lack of it are examined individually for the reported measurements.

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Strain engineering of electronic properties of transition metal dichalcogenide monolayers

Cited by 55 publications

References 58 publications

Hydrogen on hybrid MoS₂/graphene nanostructures

Hydrogen on hybrid MoS₂/graphene nanostructures

Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers

Strain dependence of photoluminescence and circular dichroism in transition metal dichalcogenides: a k · p analysis

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Strain engineering of electronic properties of transition metal dichalcogenide monolayers

Cited by 55 publications

References 58 publications

Hydrogen on hybrid MoS2/graphene nanostructures

Hydrogen on hybrid MoS2/graphene nanostructures

Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers

Strain dependence of photoluminescence and circular dichroism in transition metal dichalcogenides: a k · p analysis

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Product

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Hydrogen on hybrid MoS₂/graphene nanostructures

Hydrogen on hybrid MoS₂/graphene nanostructures