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Light non-metallic atom (B, N, O and F)-doped graphene: A first-principles study

机译：轻质非金属原子（B，N，O和F）掺杂的石墨烯：第一性原理研究

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摘要

First-principles calculations are performed to study the geometry, electronic structure and magnetic properties of light non-metallic atom-doped graphene (B, N, O and F). The planar structure and the quasi-linear energy dispersion near the Dirac point remain through doping with B and N atoms, by which p-type doping and n-type doping graphene are respectively induced. A bandgap of about 0.5 eV is generated through O doping, and geometrically the O atom is also in the graphene plane. No magnetic moment is detected in B-, N-and O-doped graphene. For F doping, the F atom bonds with one of the carbon atoms close to the vacancy, with the other two carbon atoms undergoing a Jahn-Teller distortion. A weak polarized magnetic moment of 0.71 μB is detected through F doping.
机译：进行第一性原理计算以研究轻质非金属原子掺杂石墨烯（B，N，O和F）的几何形状，电子结构和磁性。狄拉克点附近的平面结构和准线性能量色散通过掺杂B和N原子而得以保留，从而分别诱发p型掺杂和n型掺杂石墨烯。通过O掺杂产生约0.5 eV的带隙，并且在几何上，O原子也在石墨烯平面内。在B，N和O掺杂的石墨烯中未检测到磁矩。对于F掺杂，F原子与接近空位的碳原子之一键合，而其他两个碳原子经历Jahn-Teller变形。通过F掺杂可以检测到0.71μB的弱极化磁矩。

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