A first-principles study on zigzag phosphorene nanoribbons passivated by iron-group atoms

Abstract

We performed a first-principles study on Fe-, Co-, and Ni-terminated zigzag phosphorene nanoribbons (ZPNRs) with different widths. Magnetic edges were observed for Fe- and Co-terminated ZPNRs, whereas Ni-terminated ZPNRs were nonmagnetic. Interestingly, magnetism could be induced in Ni-ZPNRs by external electric fields, and the distribution of the magnetic moments could be tuned by the direction of the electric fields. Furthermore, Fe-ZPNRs and Co-ZPNRs exhibit semi-metallic and metallic characteristics, respectively, whereas Ni-ZPNRs are mainly semiconductors with band gaps generally increasing monotonously with the increase in nanoribbon width. These fascinating properties of iron-group atom terminated ZPNRs indicate their great potential applications in future spintronics, optoelectronics, and information technologies.

Electronic Properties of Armchair Black Phosphorene Nanoribbons Edge-Modified by Transition Elements V, Cr, and Mn

“…Absorption of transition metals, anchored by defects, might give rise to half-metallic and metallic composite phosphorene systems [44]. It has been predicted that edge modification of transition metal can also modulate greatly the electronic properties of zigzag phosphorene nanoribbons [45]. However, as far as we know, effects of TM passivation on APNRs have not yet been well studied.…”

Half metal phase in the zigzag phosphorene nanoribbon

“…Hydrogen or halogen passivation of ZPNRs displays nonmagnetic semiconducting behaviors, while chalcogen- and oxygen-passivated ZPNRs exhibit magnetic phases 23 , 24 . The magnetic properties of ZPNRs passivated by iron group atoms are also studied 25 . Different edge functionalization groups would have a significant impact on the electronic structure of the ZPNRs near the Fermi level.…”

Structural diversity and optoelectronic properties of chemical modification pentagonal quantum dots

“…For PGQDs (or GQDs), it is common to use hydrogen atom for edge passivation [13,14]. However, to investigate novel electronic and optical properties, it can be used different atoms to passivate penta-graphene nanoribbon (or graphene nanoribbon) and GQDs [15,16,17,18]. Moreover, doping is also one of the conventional methods to learn about unique optical properties [19,20].…”

“…This work was supported by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2020. 16. This work was carried out on the Can Tho University high-computing system with the support of the Information and Network Management Center at Can Tho University.…”