期刊
JOURNAL OF SAUDI CHEMICAL SOCIETY
卷 21, 期 1, 页码 111-117出版社
ELSEVIER
DOI: 10.1016/j.jscs.2016.03.007
关键词
Dopant concentration; Half-metal; Spin polarization; Graphene
资金
- National Natural Science Foundation of China [21173096]
The singly B and N doped graphene systems are carefully studied. The highly concentrated dopants cause a spin polarization effect in the systems. The spin polarization limits are affirmed in the singly B and N doped graphene systems through periodic hybrid density functional theory studies. The spin polarization effects must be considered indeed in the B and N doped graphene systems if the dopant concentration is above 3.1% and 1.4%, respectively. The system symmetry cooperating with the presence of the spin polarization brings half-metallic properties into the doping systems. The semiconducting channels in the half-metallic systems are in two different spin directions due to the different electron configurations of the B and N dopants in graphene. (C) 2016 King Saud University. Production and hosting by Elsevier B.V.
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