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中国物理学会期刊

外来原子替代碳的氟化石墨烯的磁性和电子性质

CSTR: 32037.14.aps.63.046102

Magnetic and electronic properties of fluorographene sheet with foreign atom substitutions

CSTR: 32037.14.aps.63.046102
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  • 采用基于自旋极化密度泛函理论的第一性原理计算,研究了在氟化石墨烯中少量C 原子被M原子(M=B,N,Si,P)替代后原子片的磁性和电子性质. 结果表明: 不同原子掺杂后的氟化石墨烯的电子结构会发生很大的变化,并有很大的不同. 掺杂B和P原子后,纳米原子片由半导体转变为金属,并且由非磁性转变为磁性;掺杂N原子后,材料则仍为半导体,但具有磁性;进一步讨论了掺杂原子浓度与磁性的关系. 对于Si原子掺杂的氟化石墨烯原子片,其半导体性质不变,但禁带宽度也会发生改变.

     

    The magnetic and electronic properties of fluorographene doped with M (M=B, N, P, Si) atoms are studied by employing the first principles calculation based on the spin-polarized density functional theory. The results show that the fluorographene doped with B (or P) atoms can cause the semiconductor-to-metal transitions and the fluorographene with doped N (or Si) atoms is still the semiconductor; the substitutional B, P, and N atoms induce magnetic moments of adjacent carbon atoms. For Si atoms doped fluorographene sheet, semiconductor properties keep unchanged, but the band gap changes.

     

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