Semiconductor-half metal transition in C6N6 nanoribbons by edge passivation with F and O atoms
摘要
In this study, the effect of edges passivation on the electronic, magnetic, stability, and transport properties of armchair and zigzag C6N6 Nanoribbons were investigated using density functional theory (DFT). The results indicate that these Nanoribbons are energetically stable. The electronic properties reveal a direct band gap of approximately 2.2 eV and 1.87 eV for the spin-down channel in armchair and zigzag C6N6 Nanoribbons, respectively. Additionally, they exhibit indirect and direct band gaps of around 0.8 eV and 0.9 eV for the spin-up channel, respectively. Furthermore, the band gap of the zigzag edge structure is lower than that of the armchair type. The effects of edges on stability, as well as on the electronic and magnetic characteristics, were also investigated. We used fluorine (F), and oxygen (O) atoms to passivate the edges of the Nanoribbons. The results demonstrate that, in the presence of these atoms, the Nanoribbons tend to passivate, and their magnetic properties are eliminated when the edges are passivated by F atoms. Additionally, the band gap is reduced. However, the magnetic characteristics of the Nanoribbons increase when the edges are passivated by O atoms. The transport properties of O-passivated armchair C6N6 Nanoribbons were studied, with the current and spin filtering efficiency measured at 8 µA and 100%, respectively, for this structure. Our findings also indicate that the electronic, magnetic, and stability characteristics can be modified by changing the shape, width, and passivation of the edges. Consequently, the studied Nanoribbons are promising candidates for optoelectronic and spintronic applications.