Abstract

An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX₂ where M = Mo, W and X = S, Se) is presented. The force field is benchmarked against density functional theory calculations for bilayer systems within the Heyd−Scuseria−Ernzerhof hybrid density functional approximation, augmented by a nonlocal many-body dispersion treatment of long-range correlation. The parametrization yields good agreement with reference calculations of binding energy curves and sliding potential energy surfaces. It is found to be transferable to TMD junctions outside the training set that contain the same atom types. Calculated bulk moduli agree with most previous dispersion corrected DFT predictions, which underestimate available experimental values. Calculated phonon spectra of the various junctions under consideration demonstrate the importance of appropriately treating the anisotropic nature of layered interfaces.

Abstract

An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX₂ where M = Mo, W and X = S, Se) is presented. The force field is benchmarked against density functional theory calculations for bilayer systems within the Heyd−Scuseria−Ernzerhof hybrid density functional approximation, augmented by a nonlocal many-body dispersion treatment of long-range correlation. The parametrization yields good agreement with reference calculations of binding energy curves and sliding potential energy surfaces. It is found to be transferable to TMD junctions outside the training set that contain the same atom types. Calculated bulk moduli agree with most previous dispersion corrected DFT predictions, which underestimate available experimental values. Calculated phonon spectra of the various junctions under consideration demonstrate the importance of appropriately treating the anisotropic nature of layered interfaces.

Abstract

An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX₂ where M = Mo, W and X = S, Se) is presented. The force field is benchmarked against density functional theory calculations for bilayer systems within the Heyd−Scuseria−Ernzerhof hybrid density functional approximation, augmented by a nonlocal many-body dispersion treatment of long-range correlation. The parametrization yields good agreement with reference calculations of binding energy curves and sliding potential energy surfaces. It is found to be transferable to TMD junctions outside the training set that contain the same atom types. Calculated bulk moduli agree with most previous dispersion corrected DFT predictions, which underestimate available experimental values. Calculated phonon spectra of the various junctions under consideration demonstrate the importance of appropriately treating the anisotropic nature of layered interfaces.

Abstract

An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX₂ where M = Mo, W and X = S, Se) is presented. The force field is benchmarked against density functional theory calculations for bilayer systems within the Heyd−Scuseria−Ernzerhof hybrid density functional approximation, augmented by a nonlocal many-body dispersion treatment of long-range correlation. The parametrization yields good agreement with reference calculations of binding energy curves and sliding potential energy surfaces. It is found to be transferable to TMD junctions outside the training set that contain the same atom types. Calculated bulk moduli agree with most previous dispersion corrected DFT predictions, which underestimate available experimental values. Calculated phonon spectra of the various junctions under consideration demonstrate the importance of appropriately treating the anisotropic nature of layered interfaces.