Peculiar piezoelectric properties of soft two-dimensional materials

Date
2016-06
Authors
Sevik, C.
Çakır, D.
Gülseren, O.
Peeters, F. M.
Advisor
Instructor
Source Title
Journal of Physical Chemistry C
Print ISSN
1932-7447
Electronic ISSN
Publisher
American Chemical Society
Volume
120
Issue
26
Pages
13948 - 13953
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
Abstract

Group 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.

Course
Other identifiers
Book Title
Keywords
Barium, Beryllium, Calculations, Crystal structure, Density functional theory, Lattice constants, Magnesium, Monolayers, Piezoelectric transducers, Semiconducting selenium compounds, Chemical formulae, First-principles calculation, Non-centrosymmetric crystals, Piezoelectric property, Piezoelectric strain, Piezoelectric strain coefficients, Polarizabilities, Two-dimensional materials, Piezoelectricity
Citation
Published Version (Please cite this version)