Enhanced out-of-plane electromechanical response of Janus ZrSeO
- Abstract
- 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.
- Author(s)
- 김혜정; 샤피크 아미르; 신영한; 울라 하미드; 팜 티 후에
- Issued Date
- 2021
- Type
- Article
- DOI
- 10.1039/d1cp00119a
- URI
- https://oak.ulsan.ac.kr/handle/2021.oak/9611
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_crossref_primary_10_1039_D1CP00119A&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,Enhanced%20out-of-plane%20electromechanical%20response%20of%20Janus%20ZrSeO&offset=0&pcAvailability=true
- Publisher
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Location
- 영국
- Language
- 영어
- ISSN
- 1463-9076
- Citation Volume
- 23
- Citation Number
- 30
- Citation Start Page
- 16289
- Citation End Page
- 16295
-
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- Natural Science > ETC
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