Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi{sub 2}Se{sub 3}

Journal Article · Tue Sep 15 00:00:00 EDT 2015 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776115090186· OSTI ID:22472075

Otrokov, M. M.; Kuznetsov, V. M.; Chulkov, E. V. ^[1]

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1. Tomsk State University (Russian Federation)

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi{sub 2}Se{sub 3} has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results have been discussed in the context of existing experimental data.

• OSTI ID: 22472075
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 121, Issue 3; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACTIVATION ENERGY
ADSORPTION
ATOMS
BISMUTH SELENIDES
CESIUM
CLATHRATES
DESORPTION
DIFFUSION
DIFFUSION LENGTH
POTASSIUM
RUBIDIUM
SURFACES
VAN DER WAALS FORCES