First-Principles Study of the Doping Effects in Bilayer Graphene

Journal Article · Fri Jan 01 00:00:00 EST 2010 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/12/3/033046· OSTI ID:1004975

Mao, Y. L. ^[1]; Stocks, George Malcolm ^[2]; Zhong, Jianxin ^[2]

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1. Xiangtan University, Xiangtan Hunan, China
2. ORNL

We used first-principles calculations to study the doping effects in bilayer graphene, focusing on Au substitute doping in the upper layer of graphene. We found that Au doping in the upper layer maintains the lattice structure of the lower graphene layer. Our study on binding energy shows that the Au-doped bilayer structure is stable with Au atom tightly confined in a small region between the upper and lower layers. Charge density analysis indicates that charge is transferred from the Au donor to the carbon atoms in the lower layer, increasing the carrier density in the lower graphene.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1004975
• Journal Information: New Journal of Physics, Vol. 12, Issue 3; ISSN 1367--2630
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
BINDING ENERGY
CARBON
CARRIER DENSITY
CHARGE DENSITY
FOCUSING