School of Physics, National Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
Phys Chem Chem Phys. 2011 Aug 7;13(29):13202-6. doi: 10.1039/c0cp02713h. Epub 2011 Jun 27.
We theoretically design a graphene-based all-organic ferromagnetic semiconductor by terminating zigzag graphene nanoribbons (ZGNRs) with organic magnets. A large spin-split gap with a 100% spin polarized density of states near the Fermi energy is obtained, which is of potential application in spin transistors. The interactions among electron, spin and lattice degrees of freedom are studied using the first-principles calculations including non-collinear spin orientations. All of the calculations consistently demonstrate that although no d electrons existing, the antiferromagnetic π-π exchange together with the strong electron-lattice interactions between organic magnets and ZGNRs make the ground state ferromagnetic.
我们通过用有机磁体终止锯齿形石墨烯纳米带(ZGNRs),从理论上设计了一种基于石墨烯的全有机铁磁半导体。在费米能级附近获得了具有 100%自旋极化态的大自旋分裂能隙,这在自旋晶体管中有潜在的应用。通过包括非共线自旋取向的第一性原理计算研究了电子、自旋和晶格自由度之间的相互作用。所有的计算都一致表明,尽管不存在 d 电子,但反铁磁π-π交换以及有机磁体和 ZGNRs 之间的强电子-晶格相互作用使得基态为铁磁态。