scholarly journals Flexoelectric and Piezoelectric Coupling in a Bended MoS2 Monolayer

Symmetry ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 2086
Author(s):  
Hanna V. Shevliakova ◽  
Semen O. Yesylevskyy ◽  
Ihor Kupchak ◽  
Galina I. Dovbeshko ◽  
Yunseok Kim ◽  
...  
Keyword(s):  
Flexible Electronics ◽  
Strain Gradient ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Strain Engineering ◽  
Mos2 Monolayer ◽  
Shear Component ◽  
Order Of Magnitude ◽  
Metal Dichalcogenides ◽  
Low Dimensional

Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. The tuning of the electronic properties of the LD-TMDs are commonly related with applied strains and strain gradients, which can strongly affect their polar properties via piezoelectric and flexoelectric couplings. Using the density functional theory and phenomenological Landau approach, we studied the bended 2H-MoS2 monolayer and analyzed its flexoelectric and piezoelectric properties. The dependences of the dipole moment, strain, and strain gradient on the coordinate along the layer were calculated. From these dependences, the components of the flexoelectric and piezoelectric tensors have been determined and analyzed. Our results revealed that the contribution of the flexoelectric effect dominates over the piezoelectric effect in both in-plane and out-of-plane directions of the monolayer. In accordance with our calculations, a realistic strain gradient of about 1 nm−1 can induce an order of magnitude higher than the flexoelectric response in comparison with the piezoelectric reaction. The value of the dilatational flexoelectric coefficient is almost two times smaller than the shear component. It appeared that the components of effective flexoelectric and piezoelectric couplings can be described by parabolic dependences of the corrugation. Obtained results are useful for applications of LD-TMDs in strain engineering and flexible electronics.

Straining effects in MoS2 monolayer on nanostructured substrates: temperature-dependent photoluminescence and exciton dynamics

Nanoscale ◽  
2018 ◽  
Vol 10 (12) ◽  
pp. 5717-5724 ◽  
Author(s):  
Yaowu Hu ◽  
Feng Zhang ◽  
Michael Titze ◽  
Biwei Deng ◽  
Hebin Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Strain Engineering ◽  
Two Dimensional ◽  
Temperature Dependent ◽  
Exciton Dynamics ◽  
Mos2 Monolayer ◽  
Metal Dichalcogenides ◽  
Temperature Dependent Photoluminescence

Strain-engineering of two-dimensional (2D) transition metal dichalcogenides (TMDs) has great potential to alter their electronic and optical properties.

scholarly journals Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides

2021 ◽  
Vol 15 (4) ◽  
Author(s):  
Anna N. Morozovska ◽  
Eugene A. Eliseev ◽  
Hanna V. Shevliakova ◽  
Yaroslava Yu. Lopatina ◽  
Galina I. Dovbeshko ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Metal Dichalcogenides ◽  
Low Dimensional

Synergistic vacancy defects and mechanical strain for the modulation of the mechanical, electronic and optical properties of monolayer tungsten disulfide

2021 ◽  
Vol 23 (10) ◽  
pp. 6298-6308
Author(s):  
Chan Gao ◽  
Xiaoyong Yang ◽  
Ming Jiang ◽  
Lixin Chen ◽  
Zhiwen Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Mechanical Strain ◽  
Transition Metal Dichalcogenides ◽  
Strain Engineering ◽  
Tungsten Disulfide ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
Electronic And Optical Properties ◽  
Metal Dichalcogenides

The combination of defect engineering and strain engineering for the modulation of the mechanical, electronic and optical properties of monolayer transition metal dichalcogenides (TMDs).

scholarly journals High elasticity and strength of ultra-thin metallic transition metal dichalcogenides

2021 ◽  
Author(s):  
Ali Sheraz ◽  
Naveed Mehmood ◽  
Mert Mirac Cicek ◽  
İbrahim Ergün ◽  
Hamid Reza Rasouli ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
Flexible Electronics ◽  
Transition Metal Dichalcogenides ◽  
High Elasticity ◽  
Metal Dichalcogenides

Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2...

scholarly journals Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 705
Author(s):  
Lin Ju ◽  
Jingzhou Qin ◽  
Liran Shi ◽  
Gui Yang ◽  
Jing Zhang ◽  
...  
Keyword(s):  
Water Splitting ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Density Functional Theory Calculations ◽  
Stable Configuration ◽  
Photocatalytic Water Splitting ◽  
Stacking Pattern ◽  
Metal Dichalcogenides ◽  
Photocatalytic Performances ◽  
Carrier Separation

For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In this work, by means of the density functional theory calculations, we comprehensively estimate energetical stability, light absorption and redox capacity of Janus WSSe bilayer with different stacking patterns. Unfortunately, the Janus WSSe bilayer with the most stable configuration recover the out-of-plane symmetry, which is not in favor of the photocatalytic reactions. However, rolling the Janus WSSe bilayer into double-walled nanotube could stabilize the appropriate stacking pattern with an enhanced instinct dipole moment. Moreover, the suitable band edge positions, high visible light absorbance, outstanding solar-to-hydrogen efficiency (up to 28.48%), and superior carrier separation promise the Janus WSSe double-walled nanotube the potential for the photocatalytic water-splitting application. Our studies not only predict an ideal water-splitting photocatalyst, but also propose an effective way to improve the photocatalytic performances of Janus layered materials.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

scholarly journals Strain Engineering and Raman Spectroscopy of Monolayer Transition Metal Dichalcogenides

2018 ◽  
Vol 30 (15) ◽  
pp. 5148-5155 ◽  
Author(s):  
A. M. Dadgar ◽  
D. Scullion ◽  
K. Kang ◽  
D. Esposito ◽  
E. H. Yang ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Strain Engineering ◽  
Metal Dichalcogenides

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

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