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Title: Interfacial and electronic properties of heterostructures of MXene and graphene

Abstract

MXene-based heterostructures have received considerable interest owing to their unique properties. In this paper, we examine various heterostructures of the prototypical MXene Ti3C2T2 (T=O, OH, F; terminal groups) and graphene using density-functional theory. We find that the adhesion energy, charge transfer, and band structure of these heterostructures are sensitive not only to the surface functional group, but also to the stacking order. Due to its greatest difference in work function with graphene, Ti3C2(OH)2 has the strongest interaction with graphene, followed by Ti3C2O2 and then Ti3C2F2. Electron transfers from Ti3C2(OH)2 to graphene but from graphene to Ti3C2O2 and Ti3C2F2, which causes a shift in the Dirac point of the graphene bands in the heterostructures of monolayer graphene and monolayer MXene. In the heterostructures of bilayer graphene and monolayer MXene, the interface breaks the symmetry of the bilayer graphene; in the case of the AB-stacking bilayer, the electron transfer leads to an interfacial electric field that opens up a gap in the graphene bands at the K point. This internal polarization strengthens both the interfacial adhesion and the cohesion between the two graphene layers. The MXene-graphene-MXene and graphene-MXene-graphene sandwich structures behave as two mirror-symmetric MXene-graphene interfaces. In conclusion, our first-principles studies providemore » a comprehensive understanding for the interaction between a typical MXene and graphene.« less

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [2];  [4]
  1. Liaocheng University, Shandong (China); Univ. of California, Riverside, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Univ. of California, Riverside, CA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1495950
Alternate Identifier(s):
OSTI ID: 1495242
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Li, Rui, Sun, Weiwei, Zhan, Cheng, Kent, Paul R. C., and Jiang, De-en. Interfacial and electronic properties of heterostructures of MXene and graphene. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.085429.
Li, Rui, Sun, Weiwei, Zhan, Cheng, Kent, Paul R. C., & Jiang, De-en. Interfacial and electronic properties of heterostructures of MXene and graphene. United States. doi:https://doi.org/10.1103/PhysRevB.99.085429
Li, Rui, Sun, Weiwei, Zhan, Cheng, Kent, Paul R. C., and Jiang, De-en. Wed . "Interfacial and electronic properties of heterostructures of MXene and graphene". United States. doi:https://doi.org/10.1103/PhysRevB.99.085429. https://www.osti.gov/servlets/purl/1495950.
@article{osti_1495950,
title = {Interfacial and electronic properties of heterostructures of MXene and graphene},
author = {Li, Rui and Sun, Weiwei and Zhan, Cheng and Kent, Paul R. C. and Jiang, De-en},
abstractNote = {MXene-based heterostructures have received considerable interest owing to their unique properties. In this paper, we examine various heterostructures of the prototypical MXene Ti3C2T2 (T=O, OH, F; terminal groups) and graphene using density-functional theory. We find that the adhesion energy, charge transfer, and band structure of these heterostructures are sensitive not only to the surface functional group, but also to the stacking order. Due to its greatest difference in work function with graphene, Ti3C2(OH)2 has the strongest interaction with graphene, followed by Ti3C2O2 and then Ti3C2F2. Electron transfers from Ti3C2(OH)2 to graphene but from graphene to Ti3C2O2 and Ti3C2F2, which causes a shift in the Dirac point of the graphene bands in the heterostructures of monolayer graphene and monolayer MXene. In the heterostructures of bilayer graphene and monolayer MXene, the interface breaks the symmetry of the bilayer graphene; in the case of the AB-stacking bilayer, the electron transfer leads to an interfacial electric field that opens up a gap in the graphene bands at the K point. This internal polarization strengthens both the interfacial adhesion and the cohesion between the two graphene layers. The MXene-graphene-MXene and graphene-MXene-graphene sandwich structures behave as two mirror-symmetric MXene-graphene interfaces. In conclusion, our first-principles studies provide a comprehensive understanding for the interaction between a typical MXene and graphene.},
doi = {10.1103/PhysRevB.99.085429},
journal = {Physical Review B},
number = 8,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}

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