skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
  2. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1480062
DOE Contract Number:  
FG02-07ER15920; DMR-1120901
Resource Type:
Journal Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 30; Journal Issue: 6; Journal ID: ISSN 0897-4756
Country of Publication:
United States
Language:
English

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.
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. doi:10.1021/acs.chemmater.7b03176.
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. doi:10.1021/acs.chemmater.7b03176.
@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. 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},
issn = {0897-4756},
number = 6,
volume = 30,
place = {United States},
year = {2018},
month = {2}
}