Tuning Electronic Properties of 2D Materials Using Metal Adsorbates: Cu at WTe2 Edges

• Published in: The journal of physical chemistry letters 2021-07, Vol.12 (28), p.6596-6603
• Main Authors: Lu, Zexi, Prange, Micah P, Sushko, Peter V
• Format: Article
• Language: English
• Subjects: INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Physical Insights into Materials and Molecular Properties
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.1c01617

Two-dimensional materials exhibit properties promising for novel applications. Topologically protected states at their edges can be harnessed for use in quantum devices. We use ab initio simulations to examine properties of edges in 1T′-WTe2 monolayers, known to exhibit topological order, and their interactions with Cu atoms. Comparison of (010)-oriented edges that have the same composition but different terminations shows that, as the number of Cu atoms increases, their thermodynamically preferred arrangement depends on the details of the edge structure. Cu atoms aggregate into a cluster at the most stable edge; while the cluster is nonmagnetic, it spin-polarizes the W atoms along the edge, which removes the topological protection. At the metastable edge, Cu atoms form a chain incorporated into the WTe2 lattice; the topological state is preserved in spite of the dramatic edge restructuring. This suggests that exploiting interactions of metal species with metastable edge terminations can provide a path toward noninvasive interfaces.