Adsorption, intercalation, diffusion, and adhesion of Cu at the (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:
- Publication Date:
- 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
Citation Formats
Han, Yong, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Adsorption, intercalation, diffusion, and adhesion of Cu at the 2 H − Mo S 2 (0001) surface from first-principles calculations. United States: N. p., 2020.
Web. doi:10.1103/PhysRevResearch.2.013182.
Han, Yong, Tringides, Michael C., Evans, James W., & Thiel, Patricia A. Adsorption, intercalation, diffusion, and adhesion of Cu at the 2 H − Mo S 2 (0001) surface from first-principles calculations. United States. https://doi.org/10.1103/PhysRevResearch.2.013182
Han, Yong, Tringides, Michael C., Evans, James W., and Thiel, Patricia A. Fri .
"Adsorption, intercalation, diffusion, and adhesion of Cu at the 2 H − Mo S 2 (0001) surface from first-principles calculations". United States. https://doi.org/10.1103/PhysRevResearch.2.013182.
@article{osti_1601057,
title = {Adsorption, intercalation, diffusion, and adhesion of Cu at the 2 H − Mo S 2 (0001) surface from first-principles calculations},
author = {Han, Yong and Tringides, Michael C. and Evans, James W. and Thiel, Patricia A.},
abstractNote = {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.},
doi = {10.1103/PhysRevResearch.2.013182},
journal = {Physical Review Research},
number = 1,
volume = 2,
place = {United States},
year = {2020},
month = {2}
}
https://doi.org/10.1103/PhysRevResearch.2.013182
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