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dc.contributor.authorAlyörük, M. Menderes
dc.contributor.authorAierken, Yierpan
dc.contributor.authorÇakır, Deniz
dc.contributor.authorPeeters, Francois M.
dc.contributor.authorSevik, Cem
dc.descriptionWOS: 000362702100054en_US
dc.description.abstractPiezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (en) and piezoelectric strain (d(11)) coefficients of single layer TMDCs and TMDOs with chemical formula MX2 (where M=Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density functional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M=Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe2 has the largest en and d(11) coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e(11) and d(11) coefficients of Sn-52 are almost the same as those of CrTe2. Furthermore, TiO2 and ZrO2 pose comparable or even larger e(11), coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUBITAK-113F333]; Anadolu University [BAP-1407F335, BAP-1505F200]; Turkish Academy of Sciences (TUBA-GEBIP); Hercules foundationen_US
dc.description.sponsorshipM.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK-113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation.en_US
dc.publisherAmerican Chemical Societyen_US
dc.titlePromising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxidesen_US
dc.relation.journalJournal of Physical Chemistry Cen_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem

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