Bonding between graphene and MoS2 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 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 comparedmore »
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- 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:
- 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. https://doi.org/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. https://doi.org/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}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Dirac materials
journal, January 2014
- Wehling, T. O.; Black-Schaffer, A. M.; Balatsky, A. V.
- Advances in Physics, Vol. 63, Issue 1
l -Cysteine-Assisted Synthesis of Layered MoS 2 /Graphene Composites with Excellent Electrochemical Performances for Lithium Ion Batteries
journal, May 2011
- Chang, Kun; Chen, Weixiang
- ACS Nano, Vol. 5, Issue 6
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
The indirect to direct band gap transition in multilayered MoS 2 as predicted by screened hybrid density functional theory
journal, December 2011
- Ellis, Jason K.; Lucero, Melissa J.; Scuseria, Gustavo E.
- Applied Physics Letters, Vol. 99, Issue 26
Van der Waals heterostructures
journal, July 2013
- Geim, A. K.; Grigorieva, I. V.
- Nature, Vol. 499, Issue 7459, p. 419-425
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
journal, October 1994
- Kresse, G.; Hafner, J.
- Journal of Physics: Condensed Matter, Vol. 6, Issue 40
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Graphene nanosheets for enhanced lithium storage in lithium ion batteries
journal, July 2009
- Wang, Guoxiu; Shen, Xiaoping; Yao, Jane
- Carbon, Vol. 47, Issue 8
Ternary Self-Assembly of Ordered Metal Oxide−Graphene Nanocomposites for Electrochemical Energy Storage
journal, March 2010
- Wang, Donghai; Kou, Rong; Choi, Daiwon
- ACS Nano, Vol. 4, Issue 3, p. 1587-1595
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
A graphene-like MoS 2 /graphene nanocomposite as a highperformance anode for lithium ion batteries
journal, January 2014
- Liu, Yongchang; Zhao, Yanping; Jiao, Lifang
- J. Mater. Chem. A, Vol. 2, Issue 32
Linear optical properties in the projector-augmented wave methodology
journal, January 2006
- Gajdoš, M.; Hummer, K.; Kresse, G.
- Physical Review B, Vol. 73, Issue 4
Preparation and electrochemical performance of ultra-short carbon nanotubes
journal, January 2009
- Wang, Xiao X.; Wang, Jian N.; Su, Lian F.
- Journal of Power Sources, Vol. 186, Issue 1
Graphene Anchored with Co3O4 Nanoparticles as Anode of Lithium Ion Batteries with Enhanced Reversible Capacity and Cyclic Performance
journal, June 2010
- Wu, Zhong-Shuai; Ren, Wencai; Wen, Lei
- ACS Nano, Vol. 4, Issue 6, p. 3187-3194
Mn3O4−Graphene Hybrid as a High-Capacity Anode Material for Lithium Ion Batteries
journal, October 2010
- Wang, Hailiang; Cui, Li-Feng; Yang, Yuan
- Journal of the American Chemical Society, Vol. 132, Issue 40, p. 13978-13980
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Van der Waals Density Functional for Layered Structures
journal, September 2003
- Rydberg, H.; Dion, M.; Jacobson, N.
- Physical Review Letters, Vol. 91, Issue 12
Linear optical properties of solids within the full-potential linearized augmented planewave method
journal, July 2006
- Ambrosch-Draxl, Claudia; Sofo, Jorge O.
- Computer Physics Communications, Vol. 175, Issue 1
Lithium incorporation at the MoS 2 /graphene interface: an ab initio investigation
journal, October 2013
- Miwa, R. H.; Scopel, W. L.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 44
Properties of graphene: a theoretical perspective
journal, July 2010
- Abergel, D. S. L.; Apalkov, V.; Berashevich, J.
- Advances in Physics, Vol. 59, Issue 4
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020
- Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao
- Nano-Micro Letters, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Chemical accuracy for the van der Waals density functional
preprint, January 2009
- Klimes, J.; Bowler, D. R.; Michaelides, A.
- arXiv
Van der Waals density functionals applied to solids
text, January 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- arXiv
Works referencing / citing this record:
Chemical Mass Production of MoS 2 /Graphene van der Waals Heterostructure as a High‐Performance Li‐ion Intercalation Host
journal, July 2019
- Gong, Shan; Zhao, Guangyu; Zhang, Naiqing
- ChemElectroChem, Vol. 6, Issue 13
A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure
journal, February 2020
- Hossain, Md. Tanver; Rahman, Md. Ashiqur
- Journal of Molecular Modeling, Vol. 26, Issue 2
Tuning thermal conductivity in molybdenum disulfide by electrochemical intercalation
journal, October 2016
- Zhu, Gaohua; Liu, Jun; Zheng, Qiye
- Nature Communications, Vol. 7, Issue 1
WS 2 –3D graphene nano-architecture networks for high performance anode materials of lithium ion batteries
journal, January 2016
- Lim, Yew Von; Huang, Zhi Xiang; Wang, Ye
- RSC Advances, Vol. 6, Issue 109
Repairing sulfur vacancies in the MoS 2 monolayer by using CO, NO and NO 2 molecules
journal, January 2016
- Ma, Dongwei; Wang, Qinggao; Li, Tingxian
- Journal of Materials Chemistry C, Vol. 4, Issue 29
Interaction between H 2 O, N 2 , CO, NO, NO 2 and N 2 O molecules and a defective WSe 2 monolayer
journal, January 2017
- Ma, Dongwei; Ma, Benyuan; Lu, Zhiwen
- Physical Chemistry Chemical Physics, Vol. 19, Issue 38