Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study

Journal Article · Sun Feb 25 00:00:00 EST 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b03176· OSTI ID:1480062

Sarkar, Soumyajit ^[1]; Yang, Jing ^[2]; Tan, Liang Z.  ^[2]; Rappe, Andrew M.  ^[2]; Kronik, Leeor  ^[1]

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1. Weizmann Inst. of Science, Rehovoth (Israel)
2. Univ. of Pennsylvania, Philadelphia, PA (United States)

We compare electronic structure characteristics of three different kinds of benzene-adsorbed (111) surfaces: that of Bi₂Te₃, a prototypical topological insulator, that of Au, a prototypical inert metal, and that of Pt, a prototypical catalytic metal. Using first-principles calculations based on dispersion-corrected density functional theory, we show that benzene is chemisorbed on Pt, but physisorbed on Au and Bi₂Te₃. Here, the adsorption on Bi₂Te₃ is particularly weak, consistent with a minimal perturbation of the electronic structure at the surface of the topological insulator, revealed by a detailed analysis of the interaction of the molecular orbitals with the topological surface states.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE
• Grant/Contract Number: FG02-07ER15920; DMR-1120901
• OSTI ID: 1480062
• Journal Information: Chemistry of Materials, Vol. 30, Issue 6; ISSN 0897-4756
• Publisher: American Chemical Society (ACS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY