The modulation of electronic and magnetic properties of bilayer graphene nanoribbons by zigzag transition metal chains
XIE You1*, ZHANG Weitao1, CAO Song 1, WU Xiu1, PANG Shaofang1, ZHANG Jianmin2
(1 College of Science, Xi′an University of Science and Technology, Xi′an 710054, Shaanxi, China;2 School of Physics and Information Technology, Shaanxi Normal University, Xi′an 710119, Shaanxi, China)
Abstract:
The modulated regulation of electronic and magnetic properties have been studied for the zigzag transition metal(TM= V, Cr, Mn, Fe, Co, Ni) atomic chains intercalated AB stacked bilayer graphene nanoribbons (BGR) with ten atoms width by using the first principle method based on density functional theory. All the combining processes of \[GTMG\] systems are exothermic and the stable adsorbed structures can be formed. The most stable structures are the \[GVG\] compounds for the different TM chains. For the different adsorbed positions, the most stable structures are TM chains adsorption on the edge of BGR. The charges transfer from the TM atoms to the neighbor carbon atoms showing that the formed TM-C ionic bond is contributed to enhancing the stability of \[GTMG\] compounds. The electronic and magnetic properties are different for the TM chains intercalation into different positions of BGR. There are half-metal characters for\[GCrG\]2,\[GCrG\]4,\[GMnG\]2,\[GMnG\]4,\[GFeG\]1 and \[GCoG\]2 systems and other adsorption systems always become metallic or semi-conductive. The Ni adsorbed BGR systems have magnetic quenching phenomenon with zero magnetic moment. There are a little magnetic moment for the V chains adsorption on the edge of BGR. The \[GTMG\] compounds (TM=Mn, Fe, Cr, Co) have the larger magnetic moment with the decrease of the Mn, Fe, Cr, Co. There is obvious edge effect for the magnetic moment of two atoms with different position (A and B) in the same TM chain. The research results show that the structural stability, electron and magnetic properties are related to the edge effect of graphene nanoribbon which can bring the rich electromagnetic properties and extend the application of graphene.
KeyWords:
bilayer graphene nanoribbon; transition metal; electronic structure; magnetism; first-principle