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Updated: Feb 20, 2026

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
Two-dimensional thio- and seleno-cyanates of Mo and W
C Boukouvala1, D Kaltsas2, L Tsetseris2
1School of Mechanical Engineering, National Technical University of Athens, GR-15780 Athens, Greece.
Abstract:
The stability of two-dimensional (2D) transition metal di-chalcogenides (TMDC) is controlled by the fact that sulfur or selenium atoms can cap the 2D layers without exposing highly reactive bonds. Here we use first-principles calculations to show that a similar structural motif can stabilize Mo- and W-based 2D materials with thio- or seleno-cyanate groups. In particular, we show that the formation of Mo(SeCN)2, W(SCN)2 and W(SeCN)2 sheets is energetically favorable and can lead to various configurations that resemble the well-known polymorphs of TMDCs. The lowest-energy structures are small-gap semiconductors, while certain polytypes bear Dirac-like cones close to the Fermi energy, demonstrating the potential of these new 2D materials for applications in modern electronic devices.
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