期刊论文

Zhang, Z. H.

英文

Organic Electronics

1566-1199

2014

15

7

1338-1346

10.1016/j.orgel.2014.03.036

This work was supported by the National Natural Science Foundation of China (Grant Nos. 61371065, 61101009, 61201080, and 51302022 ), the Construct Program of the Key Discipline in Hunan Province , the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 12A001 ), Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province.

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A pristine zigzag-edge trigonal graphene (ZTG) is a magnetic semiconductor, thus its spin polarization is extremely low. Here, we report the calculated results on enhancing the spin magnetism of a zigzag-edge trigonal graphene (ZTG) by functionalizations, including the heteroatom doping, edge modifications, and introducing topologic defects. It is found that the ZTG features a good tuning ability for functionalizations to improve its spin polarization. When one boron (B) atom is doped to replace one carbon atom in the B sublattice of graphene, ...