一种基于石墨烯纳米带的半金属材料设计

Designing a kind of half-metal material based on the sawtooth edge zigzag graphene nanoribbon

利用基于密度泛函理论的第一性原理方法,设计一种基于石墨烯纳米带的半金属材料,发现通过边缘的F取代,原来处于自旋半导体的石墨烯纳米带显示出自旋半金属特性。F原子取代是一种有效的方式,打破了原来纳米带的对称性,改变了边缘态的能级位置,使得这种石墨烯纳米带成为自旋半金属。

By using self-consistent density functional theory （DFT）,a spin half metal is designed based on sawtooth edge zigzag graphene nanoribbon.It is found that sawtooth zigzag edge graphene nanoribbon with H atoms substituted by F atoms shows spin half metal characteristic.It is a practical way to substitute H atoms by F atoms to make sawtooth edge zigzag graphene nanoribbon half metal.F atom can lift one spin edge band and destroy the symmetry of charge density,and this is reason why the sawtooth zigzag edge graphene nanoribbon with H atoms substituted by F atoms shows spin half metal characteristic.