Krawiec Mariusz, Stępniak-Dybala Agnieszka, Bobyk Andrzej, Zdyb Ryszard
Institute of Physics, M. Curie-Sklodowska University, Pl. M. Curie-Skłodowskiej 1, 20-031 Lublin, Poland.
Institute of Computer Science, M. Curie-Sklodowska University, ul. Akademicka 9, 20-031 Lublin, Poland.
Nanomaterials (Basel). 2021 Sep 29;11(10):2568. doi: 10.3390/nano11102568.
The adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene have been studied by means of first-principles density functional theory calculations. The structural, energetic and magnetic properties have been analyzed. Both dopants favor the same atomic configurations with rather strong binding energies and noticeable charge transfer. The adsorption of Fe and Co atoms do not alter the magnetic properties of Au-supported planar silicene, unless a full layer of adsorbate is completed. In the case of substituted system only Fe is able to produce magnetic ground state. The Fe-doped Au-supported planar silicene is a ferromagnetic structure with local antiferromagnetic ordering. The present study is the very first and promising attempt towards ferromagnetic epitaxial planar silicene and points to the importance of the substrate in structural and magnetic properties of silicene.
通过第一性原理密度泛函理论计算研究了过渡金属原子（Fe和Co）在金负载的平面硅烯上的吸附和取代情况。分析了其结构、能量和磁性特性。两种掺杂剂都倾向于具有相当强的结合能和明显电荷转移的相同原子构型。Fe和Co原子的吸附不会改变金负载的平面硅烯的磁性，除非形成完整的吸附层。在取代体系中，只有Fe能够产生磁性基态。Fe掺杂的金负载平面硅烯是具有局域反铁磁序的铁磁结构。本研究是朝着铁磁外延平面硅烯迈出的首次且有前景的尝试，并指出了衬底对硅烯结构和磁性特性的重要性。
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