Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer

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 g...

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Autores principales:	Hanna V. Shevliakova, Semen O. Yesylevskyy, Ihor Kupchak, Galina I. Dovbeshko, Yunseok Kim, Anna N. Morozovska
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	transition metal dichalcogenides density functional theory flexoelectricity piezoelectric properties Mathematics QA1-939
Acceso en línea:	https://doaj.org/article/f11948778aca4446997844664fe7deb4
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spelling	oai:doaj.org-article:f11948778aca4446997844664fe7deb42021-11-25T19:06:38ZFlexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer10.3390/sym131120862073-8994https://doaj.org/article/f11948778aca4446997844664fe7deb42021-11-01T00:00:00Zhttps://www.mdpi.com/2073-8994/13/11/2086https://doaj.org/toc/2073-8994Low-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-MoS<sub>2</sub> 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<sup>−1</sup> 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.Hanna V. ShevliakovaSemen O. YesylevskyyIhor KupchakGalina I. DovbeshkoYunseok KimAnna N. MorozovskaMDPI AGarticletransition metal dichalcogenidesdensity functional theoryflexoelectricitypiezoelectric propertiesMathematicsQA1-939ENSymmetry, Vol 13, Iss 2086, p 2086 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	transition metal dichalcogenides density functional theory flexoelectricity piezoelectric properties Mathematics QA1-939
spellingShingle	transition metal dichalcogenides density functional theory flexoelectricity piezoelectric properties Mathematics QA1-939 Hanna V. Shevliakova Semen O. Yesylevskyy Ihor Kupchak Galina I. Dovbeshko Yunseok Kim Anna N. Morozovska Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
description	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-MoS<sub>2</sub> 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<sup>−1</sup> 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.
format	article
author	Hanna V. Shevliakova Semen O. Yesylevskyy Ihor Kupchak Galina I. Dovbeshko Yunseok Kim Anna N. Morozovska
author_facet	Hanna V. Shevliakova Semen O. Yesylevskyy Ihor Kupchak Galina I. Dovbeshko Yunseok Kim Anna N. Morozovska
author_sort	Hanna V. Shevliakova
title	Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
title_short	Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
title_full	Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
title_fullStr	Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
title_full_unstemmed	Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer
title_sort	flexoelectric and piezoelectric coupling in a bended mos<sub>2</sub> monolayer
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f11948778aca4446997844664fe7deb4
work_keys_str_mv	AT hannavshevliakova flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer AT semenoyesylevskyy flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer AT ihorkupchak flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer AT galinaidovbeshko flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer AT yunseokkim flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer AT annanmorozovska flexoelectricandpiezoelectriccouplinginabendedmossub2submonolayer
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Flexoelectric and Piezoelectric Coupling in a Bended MoS<sub>2</sub> Monolayer

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