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Title: Atomistic mechanisms for bilayer growth of graphene on metal substrates

Abstract

Epitaxial growth on metal substrates has been shown to be the most powerful approach in producing large-scale high-quality monolayer graphene, yet it remains a major challenge to realize uniform bilayer graphene growth. Here we carry out a comparative study of the atomistic mechanisms for bilayer graphene growth on the (111) surfaces of Cu and Ni, using multiscale approaches combining first-principles calculations and rate-equation analysis. We first show that the relatively weak graphene-Cu interaction enhances the lateral diffusion and effective nucleation of C atoms underneath the graphene island, thereby making it more feasible to grow bilayer graphene on Cu. In contrast, the stronger graphene-Ni interaction suppresses the lateral mobility and dimerization of C atoms underneath the graphene, making it unlikely to achieve controlled growth of bilayer graphene on Ni. We then determine the critical graphene size beyond which nucleation of the second layer will take place. Intriguingly, the critical size exhibits an effective inverse "Ehrlich-Schwoebel barrier" effect, becoming smaller for faster C migration from the Cu surface to the graphene-Cu interface sites across the graphene edge. Lastly, these findings allow us to propose a novel alternating growth scheme to realize mass production of bilayer graphene.

Authors:
 [1];  [2];  [2];  [3];  [4];  [2]
  1. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Harvard Univ., Cambridge, MA (United States). Dept. of Physics
  2. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale
  3. Harvard Univ., Cambridge, MA (United States). Dept. of Physics
  4. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1261411
Alternate Identifier(s):
OSTI ID: 1180974
Grant/Contract Number:  
AC05-00OR22725; 11034006; 11204286; 11374273; 2014CB921103; DMR 1206960; CMMI 1300223; FG03-02ER45958
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 4; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chen, Wei, Cui, Ping, Zhu, Wenguang, Kaxiras, Efthimios, Gao, Yanfei, and Zhang, Zhenyu. Atomistic mechanisms for bilayer growth of graphene on metal substrates. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.045408.
Chen, Wei, Cui, Ping, Zhu, Wenguang, Kaxiras, Efthimios, Gao, Yanfei, & Zhang, Zhenyu. Atomistic mechanisms for bilayer growth of graphene on metal substrates. United States. doi:10.1103/PhysRevB.91.045408.
Chen, Wei, Cui, Ping, Zhu, Wenguang, Kaxiras, Efthimios, Gao, Yanfei, and Zhang, Zhenyu. Thu . "Atomistic mechanisms for bilayer growth of graphene on metal substrates". United States. doi:10.1103/PhysRevB.91.045408. https://www.osti.gov/servlets/purl/1261411.
@article{osti_1261411,
title = {Atomistic mechanisms for bilayer growth of graphene on metal substrates},
author = {Chen, Wei and Cui, Ping and Zhu, Wenguang and Kaxiras, Efthimios and Gao, Yanfei and Zhang, Zhenyu},
abstractNote = {Epitaxial growth on metal substrates has been shown to be the most powerful approach in producing large-scale high-quality monolayer graphene, yet it remains a major challenge to realize uniform bilayer graphene growth. Here we carry out a comparative study of the atomistic mechanisms for bilayer graphene growth on the (111) surfaces of Cu and Ni, using multiscale approaches combining first-principles calculations and rate-equation analysis. We first show that the relatively weak graphene-Cu interaction enhances the lateral diffusion and effective nucleation of C atoms underneath the graphene island, thereby making it more feasible to grow bilayer graphene on Cu. In contrast, the stronger graphene-Ni interaction suppresses the lateral mobility and dimerization of C atoms underneath the graphene, making it unlikely to achieve controlled growth of bilayer graphene on Ni. We then determine the critical graphene size beyond which nucleation of the second layer will take place. Intriguingly, the critical size exhibits an effective inverse "Ehrlich-Schwoebel barrier" effect, becoming smaller for faster C migration from the Cu surface to the graphene-Cu interface sites across the graphene edge. Lastly, these findings allow us to propose a novel alternating growth scheme to realize mass production of bilayer graphene.},
doi = {10.1103/PhysRevB.91.045408},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 91,
place = {United States},
year = {2015},
month = {1}
}

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