Enhanced out-of-plane electromechanical response of Janus ZrSeO
| Autor: | Young-Han Shin, Thi Hue Pham, Hamid Ullah, Aamir Shafique, Hye Jung Kim |
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| Rok vydání: | 2021 |
| Předmět: |
Wannier function
Materials science Condensed matter physics General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Piezoelectricity 0104 chemical sciences Electronegativity symbols.namesake Atomic radius Monolayer symbols Density functional theory Janus Physical and Theoretical Chemistry van der Waals force 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 23:16289-16295 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | 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 (e31) 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 (e33) 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. |
| Databáze: | OpenAIRE |
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