Sevik, C.Çakır, D.Gülseren, O.Peeters, F. M.2018-04-122018-04-122016-061932-7447http://hdl.handle.net/11693/36738Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first-principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e11) and piezoelectric strain (d11) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d11 coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which originates mainly from their mechanical properties. We establish a simple correlation between the piezoelectric strain coefficients and the physical properties, as the natural elemental polarizabilities, the Bader charges, and lattice constants of the individual M/X atoms and MX monolayers.EnglishBariumBerylliumCalculationsCrystal structureDensity functional theoryLattice constantsMagnesiumMonolayersPiezoelectric transducersSemiconducting selenium compoundsChemical formulaeFirst-principles calculationNon-centrosymmetric crystalsPiezoelectric propertyPiezoelectric strainPiezoelectric strain coefficientsPolarizabilitiesTwo-dimensional materialsPiezoelectricityArticle10.1021/acs.jpcc.6b03543