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

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

doi:10.1021/acs.chemmater.7b03176

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

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

Department of Molecular Chemistry and Materials Science Perlman

Weizmann Institute of Science

Research output: Contribution to journal › Article › peer-review

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. 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.

Original language	English
Pages (from-to)	1849-1855
Number of pages	7
Journal	Chemistry of Materials
Volume	30
Issue number	6
DOIs	https://doi.org/10.1021/acs.chemmater.7b03176
State	Published - 27 Mar 2018

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Materials Chemistry

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10.1021/acs.chemmater.7b03176

https://www.osti.gov/biblio/1480062License: Unspecified

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@article{5974a0d1a323460fa4d60c9d3a402c2f,

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

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. 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.",

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

note = "J.Y. and L.Z.T. acknowledge the support of the Department of Energy under grant DE-FG02-07ER15920 and computational support from the NERSC of the DOE. A.M.R. acknowledges support from the National Science Foundation, under grant DMR-1120901. S.S. and L.K. acknowledge the support from the Israel Science Foundation. S.S. acknowledges the Koshland Foundation and McDonald−Leapman grant support. Author Contributions S.S. and J.Y. contributed equally to this work.",

year = "2018",

month = mar,

day = "27",

doi = "10.1021/acs.chemmater.7b03176",

language = "الإنجليزيّة",

volume = "30",

pages = "1849--1855",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Molecule-Adsorbed Topological Insulator and Metal Surfaces

T2 - A Comparative First-Principles Study

AU - Sarkar, Soumyajit

AU - Yang, Jing

AU - Tan, Liang Z.

AU - Rappe, Andrew M.

AU - Kronik, Leeor

N1 - J.Y. and L.Z.T. acknowledge the support of the Department of Energy under grant DE-FG02-07ER15920 and computational support from the NERSC of the DOE. A.M.R. acknowledges support from the National Science Foundation, under grant DMR-1120901. S.S. and L.K. acknowledge the support from the Israel Science Foundation. S.S. acknowledges the Koshland Foundation and McDonald−Leapman grant support. Author Contributions S.S. and J.Y. contributed equally to this work.

PY - 2018/3/27

Y1 - 2018/3/27

N2 - 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. 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.

AB - 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. 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.

UR - http://www.scopus.com/inward/record.url?scp=85044627723&partnerID=8YFLogxK

U2 - 10.1021/acs.chemmater.7b03176

DO - 10.1021/acs.chemmater.7b03176

M3 - مقالة

SN - 0897-4756

VL - 30

SP - 1849

EP - 1855

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 6

ER -

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

Abstract

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