Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitrideTheory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride
Faculty of Sciences. Physics

Condensed Matter Theory

article

2009Lancaster, Pa, 2009

Physics

Physical review : B : solid state. - Lancaster, Pa, 1970 - 1978

80(2009):22, p. 224301,1-224301,10

0556-2805

000273228500045

E

English (eng)

University of Antwerp

Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated.

https://repository.uantwerpen.be/docman/irua/4f2d5b/53cea758.pdf

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