Density functional theory insights into the structural, energetic, and mechanical properties of MoS 2 and MoSe 2 polytypes
Year: 2026
Type: article
Abstract: We investigate the structural, energetic, and mechanical properties of MoS2and MoSe2polytypes using density functional theory within the generalized gradient approximation, including van der Waals corrections. The relative stability of different stacking configurations is analyzed, and the influence of hydrostatic and uniaxial strain on structural parameters is systematically explored. Particular attention is given to the role of anisotropic stress conditions in layered transition metal dichalcogenides. The results provide insights into the interplay between interlayer interactions and mechanical response, offering a consistent framework to interpret experimental observations and predict phase stability under pressure.
Authors: G do Carmo Dantas, H W Leite Alves
Institution: Federal University of São João del-Rei
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,325
OpenAlex ID: W7161992801