Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide.

ABSTRACT: An anisotropic interlayer force field that describes the interlayer interactions in molybdenum disulfide (MoS₂) is presented. The force field is benchmarked against density functional theory calculations for both bilayer and bulk 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 the reference calculations of binding energy curves and sliding potential energy surfaces for both bilayer and bulk configurations. Benchmark calculations for the phonon spectra of bulk MoS₂ provide good agreement with experimental data, and the calculated bulk modulus falls in the lower part of experimentally measured values. This i

SUBMITTER: Ouyang W 

PROVIDER: S-EPMC8592503 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature