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Spin-Polarized Semiconductors: Tuning the Electronic Structure of Graphene by Introducing a Regular Pattern of sp3 Carbons on the Graphene Plane
Jing L(荆隆); 黄平(多); Zhu HR(朱华瑞); 高学云;Jing, L; Huang, P; Zhu, HR; Gao, XY
2013
发表期刊SMALL
卷号9期号:2页码:306-311
摘要First-principles calculations (generalized gradient approximation, density functional therory (DFT) with dispersion corrections, and DFT plus local atomic potential) are carried out on the stability and electronic structures of superlattice configurations of nitrophenyl diazonium functionalized graphene with different coverage. In the calculations, the stabilities of these structures are strengthened significantly since van der Waals interactions between nitrophenyl groups are taken into account. Furthermore, spin-polarized and wider-bandgap electronic structures are obtained when the nitrophenyl groups break the sublattice symmetry of the graphene. The unpaired quasi-localized p electrons are responsible for this itinerant magnetism. The results provide a novel approach to tune graphene's electronic structures as well as to form ferromagnetic semiconductive graphene.
关键词density functional calculations electronic structure ferromagnetism graphene semiconductors
学科领域Chemistry; Science & Technology - Other Topics; Materials Science; Physics
DOI10.1002/smll.201201100
收录类别SCI
WOS记录号WOS:000313833800021
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/223932
专题多学科研究中心
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GB/T 7714
Jing L,Huang P,Zhu HR,et al. Spin-Polarized Semiconductors: Tuning the Electronic Structure of Graphene by Introducing a Regular Pattern of sp3 Carbons on the Graphene Plane[J]. SMALL,2013,9(2):306-311.
APA 荆隆.,黄平.,朱华瑞.,高学云;Jing, L.,Huang, P.,...&Gao, XY.(2013).Spin-Polarized Semiconductors: Tuning the Electronic Structure of Graphene by Introducing a Regular Pattern of sp3 Carbons on the Graphene Plane.SMALL,9(2),306-311.
MLA 荆隆,et al."Spin-Polarized Semiconductors: Tuning the Electronic Structure of Graphene by Introducing a Regular Pattern of sp3 Carbons on the Graphene Plane".SMALL 9.2(2013):306-311.
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