Ugartemendia Andoni, Garcia Lekue Aran, Jimenez Izal Elisa
Polimero eta Material Aurreratuak Fisika, Kimika eta Teknologia Saila, Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), M. de Lardizabal Pasealekua 3, Donostia, Euskadi, Spain.
Donostia International Physics Center (DIPC), M. de Lardizabal Pasealekua 3, Donostia, Euskadi, Spain.
Sci Rep. 2022 Jul 29;12(1):13032. doi: 10.1038/s41598-022-16902-z.
Recently, the edges of single-layer graphene have been experimentally doped with silicon atoms by means of scanning transmission electron microscopy. In this work, density functional theory is applied to model and characterize a wide range of experimentally inspired silicon doped zigzag-type graphene edges. The thermodynamic stability is assessed and the electronic and magnetic properties of the most relevant edge configurations are unveiled. Importantly, we show that silicon doping of graphene edges can induce a reversion of the spin orientation on the adjacent carbon atoms, leading to novel magnetic properties with possible applications in the field of spintronics.
最近，通过扫描透射电子显微镜已在实验中用硅原子对单层石墨烯的边缘进行了掺杂。在这项工作中，应用密度泛函理论对大量受实验启发的硅掺杂锯齿型石墨烯边缘进行建模和表征。评估了其热力学稳定性，并揭示了最相关边缘构型的电子和磁性特性。重要的是，我们表明石墨烯边缘的硅掺杂可以诱导相邻碳原子上自旋取向的反转，从而产生具有自旋电子学领域潜在应用的新型磁性特性。
