Piezoelectricity in two-dimensional materials: Comparative study between lattice dynamics and ab initio calculations

The elastic constant C11 and piezoelectric stress constant e1,11 of two-dimensional (2D) dielectric materials comprising h-BN, 2H−MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtain...

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Bibliographic Details
Published in:Physical review. B 2017-03, Vol.95 (12), p.125415, Article 125415
Main Authors: Michel, K. H., Çakır, D., Sevik, C., Peeters, F. M.
Format: Article
Language:English
Subjects:
Comparative studies
Couplings
Dependence
Displacements (lattice)
Elastic properties
Mathematical analysis
Molybdenum disulfide
Piezoelectricity
Transition metal compounds
Two dimensional materials
Unit cell
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Summary:The elastic constant C11 and piezoelectric stress constant e1,11 of two-dimensional (2D) dielectric materials comprising h-BN, 2H−MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.95.125415