Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties

• Published in: arXiv.org 2023-09
• Main Authors: Arnold, Florian M, Ghasemifard, Alireza, Kuc, Agnieszka, Kunstmann, Jens, Heine, Thomas
• Format: Article
• Language: English
• Subjects: Atomic structure; Bilayers; Corrugation; Density functional theory; Domains; Electronic properties; Electronic structure; Interlayers; Molybdenum disulfide; Optimization; Reconstruction; Solitary waves; Stacking; Structural members; Structural stability; Superlattices
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.2306.07130

Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. However, how these properties change with the twist angle (ta) is not yet well understood. Here, we monitor the change of twisted bilayer MoS2 characteristics as function of ta. We identify distinct structural regimes, with particular structural and electronic properties. We employ a hierarchical approach ranging from a reactive force field through the density-functional-based tight-binding approach and density-functional theory. To obtain a comprehensive overview, we analyzed a large number of twisted bilayers with twist angles in the range 0.2-59.6deg. Some systems include up to half a million atoms, making structure optimization and electronic property calculation challenging. For 13