Melchakova Iu A, Oyeniyi G T, Polyutov S P, Avramov P V
School of Physics and Engineering, ITMO University, 197101 St. Petersburg, Russia.
Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea.
Micromachines (Basel). 2023 Sep 30;14(10):1889. doi: 10.3390/mi14101889.
Advanced two-dimensional spin-polarized heterostructures based on twisted (TBG) and nanoporous (NPBG) bilayer graphenes doped with Eu ions were theoretically proposed and studied using Periodic Boundary Conditions Density Functional theory electronic structure calculations. The significant polarization of the electronic states at the Fermi level was discovered for both Eu/NPBG(AA) and Eu/TBG lattices. ions' chemi- and physisorption to both graphenes may lead to structural deformations, drop of symmetry of low-dimensional lattices, interlayer fusion, and mutual slides of TBG graphene fragments. The frontier bands in the valence region at the vicinity of the Fermi level of both spin-polarized 2D Eu/NPBG(AA) and Eu/TBG lattices clearly demonstrate flat dispersion laws caused by localized electronic states formed by TBG Moiré patterns, which could lead to strong electron correlations and the formation of exotic quantum phases.
基于掺杂铕离子的扭曲双层石墨烯（TBG）和纳米多孔双层石墨烯（NPBG），理论上提出并研究了先进的二维自旋极化异质结构，采用周期性边界条件密度泛函理论进行电子结构计算。在Eu/NPBG(AA)和Eu/TBG晶格中，均发现费米能级处电子态的显著极化。铕离子对两种石墨烯的化学吸附和物理吸附可能导致结构变形、低维晶格对称性下降、层间融合以及TBG石墨烯片段的相互滑动。自旋极化的二维Eu/NPBG(AA)和Eu/TBG晶格在费米能级附近价区的前沿能带清楚地表明，由TBG莫尔图案形成的局域电子态导致了平坦的色散规律，这可能导致强电子关联并形成奇异量子相。
