Abstract
Adatom-adsorbed graphene nanoribbons (GNRs) have gained much attention owing to the tunable electronic and magnetic properties. The metal (Bi, Al)/transition metal (Ti, Fe, Co, Ni) atoms could provide various outermost orbitals for the multi-orbital hybridizations with the out-of-plane bondings on the carbon honeycomb lattice, which dominate the fundamental properties of chemisorption systems. In this study, the significant similarities and differences among Bi-/Al-/Ti-/Fe-/Co-/Ni-adsorbed GNRs are thoroughly investigated by using the first-principles calculations. The main characterizations include the adsorption sites, bond lengths, stability, band structures, charge density distributions, spin- and orbital-projected density of states, and magnetic configurations. Furthermore, there exists a transformation from finite gap semiconducting to metallic behaviors, accompanied by the nonmagnetism, antiferromagnetism, or ferromagnetism. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement, edge structure, and spin-dependent many-body effects. The proposed theoretical framework could be further improved and generalized to explore other emergent 1D and 2D materials.
Highlights
Able to open band gaps, and other remarkable properties have inspired a host of studies on graphene nanoribbons (GNRs), which is a one-dimensional (1D) narrow strip of graphene [1,2,3]
The various Bi/Al/Ti/Fe/Co/Ni adsorption structures, critical multi-orbital hybridizations, significant NM/AFM/FM, and metallic/semiconducting behaviors are worthy of systematic investigation
The optimal adsorption position is located at the bridge site (Figure 1)
Summary
Able to open band gaps, and other remarkable properties have inspired a host of studies on graphene nanoribbons (GNRs), which is a one-dimensional (1D) narrow strip of graphene [1,2,3]. There are two common types of GNRs, the armchair and zigzag ones (AGNRs and ZGNRs) [4,5], as classified by the ribbon edge’s structure. The former belong to nonmagnetic (NM) semiconductors, while the latter are antiferromagnetic (AFM) middlegap semiconductors. The nanoribbon width plays critical roles in the essential properties of GNRs. It is predicted to be inversely proportional to the energy gap, indicating the quantum-confinement effect. It is predicted to be inversely proportional to the energy gap, indicating the quantum-confinement effect This width-dependent bandgaps of GNRs can be identified by scanning tunneling spectroscopy (STS) measurement [6]. GNRs with a width below 10 nm were found to be
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