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

Abstract

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.

Authors:

Han, Yong ;

• Search DOE PAGES for author "Han, Yong"
• Search DOE PAGES for ORCID "0000-0001-5404-0911"

Tringides, Michael C.; Evans, James W. ;

• Search DOE PAGES for author "Evans, James W."
• Search DOE PAGES for ORCID "0000-0002-5806-3720"

Thiel, Patricia A.

Publication Date:

Fri Feb 21 00:00:00 EST 2020

Research Org.:

Ames Lab., Ames, IA (United States)

Sponsoring Org.:

USDOE

OSTI Identifier:

1601057

Alternate Identifier(s):

OSTI ID: 1602053

Report Number(s):

IS-J-10165
Journal ID: ISSN 2643-1564; PPRHAI; 013182

Grant/Contract Number:  

AC02-07CH11358; AC02-05CH11231; ACI-1548562

Resource Type:

Published Article

Journal Name:

Physical Review Research

Additional Journal Information:

Journal Name: Physical Review Research Journal Volume: 2 Journal Issue: 1; Journal ID: ISSN 2643-1564

Publisher:

American Physical Society

Country of Publication:

United States

Language:

English

Subject:

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Adhesion; Adsorption; Cohesion; First-principles calculations; Nucleation on surfaces; Surface & interfacial phenomena; Surface diffusion