Within the density functional theory formalism with the Hubbard correction (DFT+U) we explore how the structural, electronic and magnetic properties of nitrogenated holey doped graphene (g-C₂N) can be tuned through embedding of lanthanide atoms. The lanthanide atoms considered in this study were Nd, Pm, Sm, Eu, Gd, Er, Tm, Yb and Lu. With the exception of Yb and Lu embedding for which a reduction in band gap (red shift) was observed, lanthanide ion embedding was found to lead to g-C₂N exhibiting half metallicity. The calculated binding energies indicate that it is possible to embed lanthanide atoms into the matrix of g-C₂N and from the calculated clustering energies, lanthanide atoms were found to exhibit dispersive distribution void of cluster formation. Lanthanide ion embedding lowered the workfunction of g-C₂N and also lead to g-C₂N being magnetic. This study provides significant insights that can be used in the realization of 2D nanoscale devices for electronic, thermionic and spintronic applications.

中文翻译：

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从头开始了解镧系元素原子对氮化的带孔掺杂石墨烯（gC ₂ N）的嵌入作用†

在具有Hubbard校正（DFT + U）的密度泛函理论形式主义中，我们探索了如何通过嵌入镧系元素原子来调节氮化的带孔掺杂石墨烯（gC ₂ N）的结构，电子和磁性。本研究中考虑的镧系元素原子为Nd，Pm，Sm，Eu，Gd，Er，Tm，Yb和Lu。除了观察到带隙减小（红移）的Yb和Lu嵌入之外，发现镧系元素离子嵌入导致gC ₂ N表现出一半的金属性。计算出的结合能表明，可以将镧系元素原子嵌入gC ₂的基质中N和从计算的聚集能中，发现镧系元素原子表现出分散的无簇形成分布。镧系元素离子的嵌入降低了gC ₂ N的功函数，并且还导致gC ₂ N具有磁性。这项研究提供了可用于电子，热电子和自旋电子应用的2D纳米级器件实现的重要见解。