TY - JOUR
T1 - Band Gap Control in Bilayer Graphene by Co-Doping with B-N Pairs
AU - Alattas, Maha H.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2018/12/6
Y1 - 2018/12/6
N2 - The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.
AB - The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.
UR - http://hdl.handle.net/10754/630253
UR - https://www.nature.com/articles/s41598-018-35671-2
UR - http://www.scopus.com/inward/record.url?scp=85057957901&partnerID=8YFLogxK
U2 - 10.1038/s41598-018-35671-2
DO - 10.1038/s41598-018-35671-2
M3 - Article
C2 - 30523269
SN - 2045-2322
VL - 8
JO - Scientific Reports
JF - Scientific Reports
IS - 1
ER -