Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride

Article

关键词: AB-INITIO CALCULATION;    RAMAN-SCATTERING;    POLAR CRYSTALS;    CONSTANTS;    VIBRATIONS;    NANOTUBES;    GRAPHITE;   

DOI  :  10.1103/PhysRevB.80.224301

来源: SCIE

【 摘 要 】

Starting from an empirical force constant model of valence interactions and calculating by Ewald's 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 Gamma point of the Brillouin zone. Away from Gamma, 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 Gamma. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Born's 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.

【 授权许可】

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