TY - JOUR
T1 - Cl-intercalated graphene on SiC: Influence of van der Waals forces
AU - Cheng, Yingchun
AU - Zhu, Zhiyong
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2013/2/5
Y1 - 2013/2/5
N2 - The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.
AB - The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.
UR - http://hdl.handle.net/10754/562602
UR - https://iopscience.iop.org/article/10.1209/0295-5075/101/27008
UR - http://www.scopus.com/inward/record.url?scp=84874172389&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/101/27008
DO - 10.1209/0295-5075/101/27008
M3 - Article
SN - 0295-5075
VL - 101
SP - 27008
JO - EPL
JF - EPL
IS - 2
ER -