Electronic structure and elastic response of WSe2/MoS2 van der Waals heterostructures: effects of stacking
We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe2/MoS2 van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, ABW, and ABSe) within the Moiré superlattice, we esta...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
October 2026
|
| In: |
Computational materials science
Year: 2026, Volume: 264, Pages: 1-8 |
| ISSN: | 1879-0801 |
| DOI: | 10.1016/j.commatsci.2026.114485 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.commatsci.2026.114485 Verlag, lizenzpflichtig, Volltext: https://www.sciencedirect.com/science/article/pii/S0927025626000042 
|
| Author Notes: | Widad Louafi, Maurits W. Haverkort, Karim Rezouali, Imad Belabbas, Samir Lounis |
| Summary: | We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe2/MoS2 van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, ABW, and ABSe) within the Moiré superlattice, we establish their near-degenerate formation energies while providing a foundational structural model for interpreting atomic-scale microscopy. The heterobilayers exhibit a pronounced type-II band alignment with layer-hybridized, direct band gaps tunable between 0.33 and 0.45 eV by stacking order, alongside enhanced spin-orbit splitting (562-600 meV) and reduced hole effective masses. The heterobilayers exhibit a substantial enhancement in stiffness, with their in-plane elastic moduli approximately 1.8-1.9 times greater than those of the individual monolayers. A key finding is the contrasting dependence on stacking order: the in-plane properties are stacking-independent, with variations of less than 2% among configurations, whereas the out-of-plane bending modulus is stacking-dependent, varying by up to ∼ 12.7% between the AA and ABSe stackings. The calculated γ2D/G ratios confirm the ductile nature of these bilayers. Our comprehensive analysis establishes a robust mechanical characterization of WSe2/MoS2 heterostructures, essential for their integration in flexible electronic and optoelectronic devices. |
|---|---|
| Item Description: | Im Titel sind beide 2 tiefgesellt Online verfügbar: 04. Januar 2026 Gesehen am 04.05.2026 |
| Physical Description: | Online Resource |
| ISSN: | 1879-0801 |
| DOI: | 10.1016/j.commatsci.2026.114485 |