Adsorption, intercalation, diffusion, and adhesion of Cu at the $2H-\mathrm{Mo}{\mathrm{S}}_2$ (0001) surface from first-principles calculations

Journal Article · 21 February 2020 · Physical Review Research

DOI: https://doi.org/10.1103/PhysRevResearch.2.013182 · OSTI ID:1601057

Han, Yong  ^[1]; Tringides, Michael C. ^[1]; Evans, James W.  ^[1]; Thiel, Patricia A. ^[1]

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1. Ames Lab., and Iowa State Univ., Ames, IA (United States)

Study of the adsorption of a transition metal on the surface of a layered material and the possible subsequent intercalation into that layered material is of fundamental interest and potential technological importance. In the present work, we choose the transition metal Cu as the adsorbate or intercalant and $$2H - Mo S_2$$ as the layered material. Energetics are calculated characterizing four of the most basic surface and interfacial phenomena: adsorption, intercalation, diffusion, and adhesion. Using first-principles density functional theory (DFT), we find that intercalating a Cu atom into the van der Waals (vdW) gap below the $$MoS_2$$ (0001) surface is 0.665 eV more favorable than adsorbing the Cu atom on top of the surface, i.e., intercalation of single Cu atoms is strongly favored thermodynamically. Also, we find that the system with adsorbed Cu is magnetic, while the system becomes nonmagnetic after the Cu atom is intercalated into the vdW gap. We obtain the diffusion barriers of the Cu atom on the surface and in the vdW gap to be 0.23 and 0.32 eV, respectively. We also obtain an adhesion energy of $0.874J/m^2$ for a Cu (111) slab bonding with a $$2 H - MoS_2$$ (0001) slab. The DFT value of adhesion energy, as well as the gap width at the interface between the Cu and $$MoS_2$$, depends strongly on the choice of the functional. From our analysis on bulk properties of both $$MoS_2$$ and Cu, we suggest that our vdW-DF2-B86R results listed above are reliable for applications, e.g., interpretation of experimental results and physical modeling of this adsorption system.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-07CH11358; AC02-05CH11231; ACI-1548562
• OSTI ID: 1601057
• Alternate ID(s): OSTI ID: 1602053
• Report Number(s): IS-J-10165; PPRHAI; TRN: US2103723
• Journal Information: Physical Review Research, Vol. 2, Issue 1; ISSN 2643-1564
• Publisher: American Physical SocietyCopyright Statement
• Country of Publication: United States
• Language: English