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Structural and electronic properties of few‐layer graphenes from first‐principles
Author(s) -
Huang J.R.,
Lin J.Y.,
Chen B.H.,
Tsai M.H.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743369
Subject(s) - stacking , semiconductor , materials science , layer (electronics) , transition metal , graphite , condensed matter physics , metal , band gap , crystallography , nanotechnology , chemistry , optoelectronics , composite material , physics , metallurgy , biochemistry , organic chemistry , catalysis
The first‐principles calculation method has been used to obtain structural and electronic properties of few‐layer graphenes (FLG's) with and without a cross‐film external electric potential, V ext . It is found that the AB stacking is more favorable than the AA stacking and the calculated layer spacing for the two‐layer AB stacked FLG is only 2.725 Å, which is substantially reduced from that of the bulk graphite of 3.257 Å. The two‐layer AB stacked FLG is found to exhibit a semi‐metal–semiconductor transition under V ext qualitatively in agreement with previous studies. However, the energy gap, E g , is not limited at 0.3 eV as obtained in previous first‐principles calculation due to the reduced interlayer spacing. The threshold of the semi‐metal–semiconductor transition is 0.04 Volts. V ext also induces E g 's in 3‐ and 4‐layer AB stacked FLG's. However, in these FLG's the induced E g 's are small within 0.1 eV. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)