Title
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT studyBand-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
Subject
Chemistry
Source (journal)
RSC advances
Volume/pages
5(2015):69, p. 55762-55773
ISSN
2046-2069
ISI
000357803200018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications.
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