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Title: Bonding between graphene and MoS 2 monolayers without and with Li intercalation

Abstract

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS 2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS 2 monolayer. For the combined graphene/MoS 2 bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showing both the gap like features of the MoS 2 layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS 2. We also find that intercalating Li ions in between the layers of the graphene/MoS2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS 2 monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS 2 heterostructure, the imaginarymore » component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS 2 heterostructure.« less

Authors:
 [1];  [2];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1427217
Report Number(s):
SAND2015-7872J
Journal ID: ISSN 0003-6951; 603717; TRN: US1802977
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 107; Journal Issue: 4; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ahmed, Towfiq, Modine, N. A., and Zhu, Jian-Xin. Bonding between graphene and MoS2 monolayers without and with Li intercalation. United States: N. p., 2015. Web. doi:10.1063/1.4927611.
Ahmed, Towfiq, Modine, N. A., & Zhu, Jian-Xin. Bonding between graphene and MoS2 monolayers without and with Li intercalation. United States. doi:10.1063/1.4927611.
Ahmed, Towfiq, Modine, N. A., and Zhu, Jian-Xin. Mon . "Bonding between graphene and MoS2 monolayers without and with Li intercalation". United States. doi:10.1063/1.4927611. https://www.osti.gov/servlets/purl/1427217.
@article{osti_1427217,
title = {Bonding between graphene and MoS2 monolayers without and with Li intercalation},
author = {Ahmed, Towfiq and Modine, N. A. and Zhu, Jian-Xin},
abstractNote = {We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS2 monolayer. For the combined graphene/MoS2 bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showing both the gap like features of the MoS2 layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS2. We also find that intercalating Li ions in between the layers of the graphene/MoS2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS2 monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS2 heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS2 heterostructure.},
doi = {10.1063/1.4927611},
journal = {Applied Physics Letters},
number = 4,
volume = 107,
place = {United States},
year = {Mon Jul 27 00:00:00 EDT 2015},
month = {Mon Jul 27 00:00:00 EDT 2015}
}

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