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

Sarkar, Soumyajit; Yang, Jing; Tan, Liang Z.; Rappe, Andrew M.; Kronik, Leeor

doi:10.1021/acs.chemmater.7b03176

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

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Abstract

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.

Authors:

Sarkar, Soumyajit ^[1]; Yang, Jing ^[2];

^[2];

^[1]

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

Publication Date:: 2018-02-25

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1480062

Grant/Contract Number:: FG02-07ER15920; DMR-1120901

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 30; Journal Issue: 6; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., and Kronik, Leeor. Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.chemmater.7b03176.

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                    Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., & Kronik, Leeor. Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study.  United States.  https://doi.org/10.1021/acs.chemmater.7b03176

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                    Sarkar, Soumyajit, Yang, Jing, Tan, Liang Z., Rappe, Andrew M., and Kronik, Leeor. Sun .  
"Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study".  United States.  https://doi.org/10.1021/acs.chemmater.7b03176.  https://www.osti.gov/servlets/purl/1480062.

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@article{osti_1480062,

  title        = {Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study},

  author       = {Sarkar, Soumyajit and Yang, Jing and Tan, Liang Z. and Rappe, Andrew M. and Kronik, Leeor},

  abstractNote = {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.},

  doi          = {10.1021/acs.chemmater.7b03176},

  journal      = {Chemistry of Materials},

  number       = 6,

  volume       = 30,

  place        = {United States},

  year         = {2018},

  month        = {2}

}

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