Enhanced out-of-plane electromechanical response of Janus ZrSeO

Two-dimensional piezoelectric materials have attracted great attention as they could play a vital role in nano-electromagnetic systems. Herein, we investigate the compelling piezoelectric properties of Janus ZrSeO in monolayer and bulk structures using density functional theory calculations with a v...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-08, Vol.23 (3), p.16289-16295
Main Authors: Pham, Thi Hue, Ullah, Hamid, Shafique, Aamir, Kim, Hye Jung, Shin, Young-Han
Format: Article
Language:English
Subjects:
Bulk density
Chalcogenides
Density functional theory
Electronegativity
Hafnium
Mathematical analysis
Monolayers
Piezoelectricity
Transition metal compounds
Yttrium
Zirconium
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Summary:Two-dimensional piezoelectric materials have attracted great attention as they could play a vital role in nano-electromagnetic systems. Herein, we investigate the compelling piezoelectric properties of Janus ZrSeO in monolayer and bulk structures using density functional theory calculations with a van der Waals correction. One of the two independent out-of-plane piezoelectric coefficients ( e 31 ) of the bulk ZrSeO is as high as 287.60 pC m −1 , which is over five times larger than that of monolayer ZrSeO due to charge changes in the internal structure within each Zr, Se, and O layer. Interestingly, another large negative out-of-plane piezoelectric stress coefficient ( e 33 ) of bulk ZrSeO (−467.40 pC m −1 ) results from the displacement difference between the electronic and ionic center positions, which is at least three times larger than those previously reported for Janus Mo/W/Hf-based transition metal dichalcogenides. The charge transformation between atoms under strain induces negative piezoelectric stress, a process that is clarified using maximally localized Wannier functions (MLWF) and Bader charge analysis. This research also reveals the dependence of piezoelectricity in Janus MXY on the metal (M = Zr, Hf, W, Mo) and chalcogenide (X,Y = S, Se, O) components, which are directly proportional to the electronegativity and the atomic size difference. We investigate the compelling piezoelectric properties of Janus ZrSeO in monolayer and bulk structures using density functional theory calculations with a van der Waals correction.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp00119a