Structural, electronic, vibrational, and elastic properties of graphene/ bilayer heterostructures
Abstract
Graphene/MoS2 van der Waals (vdW) heterostructures have promising technological applications due to their unique properties and functionalities. Many experimental and theoretical research groups across the globe have made outstanding contributions to benchmark the properties of graphene/MoS2 heterostructures. Even though some research groups have modeled the graphene/MoS2 heterostructures using first-principles calculations, there exist several discrepancies in the results from different theoretical research groups and the experimental findings. In the present work, we revisit this problem by means of first-principles calculations and address the existing discrepancies about the interlayer spacing between graphene and MoS2 monolayers in graphene/MoS2 heterostructures and about the location of Dirac points near the Fermi level. We further investigate the electronic, mechanical, and vibrational properties of the optimized graphene/MoS2 heterostructures created using 5 x 5/4 x 4 and 4 x 4/3 x 3 supercell geometries having different magnitudes of lattice mismatch. The effect of the varying interlayer spacing on the electronic properties of heterostructures is discussed. Our phonon calculations reveal that the interlayer shear and breathing phonon modes, which are very sensitive to the weak vdW interactions, play a vital role in describing the thermal properties of the studied systems. The thermodynamic and elastic properties of heterostructures are furthermore »
- Authors:
-
- West Virginia Univ., Morgantown, WV (United States)
- Univ. Jorge Tadeo Lozano, Bogota (Colombia)
- Publication Date:
- Research Org.:
- West Virginia Univ., Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- Contributing Org.:
- This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. OCI-1053575. Additionally, the authors acknowledge the support from Texas Advances Computer Center (TACC), Bridges supercomputer at Pittsburgh Supercomputer Center and Super Computing Systems (Spruce and Mountaineer) at West Virginia University (WVU). A.H.R. and S.S. acknowledge the support from National Science Foundation (NSF) DMREF-NSF 1434897and DOE DE-SC0016176 projects. S.S. thanks the donors of the Jefimenko family for their financial support through the Oleg D. and Valentina P. Jefimenko Physics Fellowship at WVU. S.S. also acknowledges the support from the Robert T. Bruhn research award, the WVU Foundation Distinguished Doctoral Fellowship, and Dr. Mohindar S. Seehra Research Award. C.E. acknowledges support from Dirección de Investigación, Creación y Extensión at UTADEO. We thank Prof. Sergio E. Ulloa for fruitful discussions.
- OSTI Identifier:
- 1593982
- Alternate Identifier(s):
- OSTI ID: 1477563
- Grant/Contract Number:
- SC0016176; OCI-1053575; NSF1434897
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 15; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; Cohesion; crystal phenomena; elasticity; electronic structure; fermions; first-principles calculations; mechanical & acoustical properties; mechanical deformation; phonons; pressure effects; proximity effect; specific heat; spintronics; structural properties; valleytronics
Citation Formats
Singh, Sobhit, Espejo, Camilo, and Romero, Aldo H. Structural, electronic, vibrational, and elastic properties of graphene/ MoS2 bilayer heterostructures. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.155309.
Singh, Sobhit, Espejo, Camilo, & Romero, Aldo H. Structural, electronic, vibrational, and elastic properties of graphene/ MoS2 bilayer heterostructures. United States. https://doi.org/10.1103/PhysRevB.98.155309
Singh, Sobhit, Espejo, Camilo, and Romero, Aldo H. Mon .
"Structural, electronic, vibrational, and elastic properties of graphene/ MoS2 bilayer heterostructures". United States. https://doi.org/10.1103/PhysRevB.98.155309. https://www.osti.gov/servlets/purl/1593982.
@article{osti_1593982,
title = {Structural, electronic, vibrational, and elastic properties of graphene/ MoS2 bilayer heterostructures},
author = {Singh, Sobhit and Espejo, Camilo and Romero, Aldo H.},
abstractNote = {Graphene/MoS2 van der Waals (vdW) heterostructures have promising technological applications due to their unique properties and functionalities. Many experimental and theoretical research groups across the globe have made outstanding contributions to benchmark the properties of graphene/MoS2 heterostructures. Even though some research groups have modeled the graphene/MoS2 heterostructures using first-principles calculations, there exist several discrepancies in the results from different theoretical research groups and the experimental findings. In the present work, we revisit this problem by means of first-principles calculations and address the existing discrepancies about the interlayer spacing between graphene and MoS2 monolayers in graphene/MoS2 heterostructures and about the location of Dirac points near the Fermi level. We further investigate the electronic, mechanical, and vibrational properties of the optimized graphene/MoS2 heterostructures created using 5 x 5/4 x 4 and 4 x 4/3 x 3 supercell geometries having different magnitudes of lattice mismatch. The effect of the varying interlayer spacing on the electronic properties of heterostructures is discussed. Our phonon calculations reveal that the interlayer shear and breathing phonon modes, which are very sensitive to the weak vdW interactions, play a vital role in describing the thermal properties of the studied systems. The thermodynamic and elastic properties of heterostructures are further discussed. A systematic comparison between our results and the results reported from other research groups is presented.},
doi = {10.1103/PhysRevB.98.155309},
journal = {Physical Review B},
number = 15,
volume = 98,
place = {United States},
year = {Mon Oct 01 00:00:00 EDT 2018},
month = {Mon Oct 01 00:00:00 EDT 2018}
}
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