TY - JOUR
T1 - Tunable magnetism through edge functionalization in zigzag green phosphorene nanoribbons
AU - Yang, Guang
AU - Peng, Xihong
N1 - Funding Information:
This work was supported by the Doctoral Initial Funding of Hebei University of Science and Technology (Grant No. 1181369 ). The authors thank Arizona State University Advanced Computing Center for providing computing resources (Agave and Saguaro Clusters).
Funding Information:
This work was supported by the Doctoral Initial Funding of Hebei University of Science and Technology (Grant No. 1181369). The authors thank Arizona State University Advanced Computing Center for providing computing resources (Agave and Saguaro Clusters).
Publisher Copyright:
© 2020 Elsevier B.V.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/9/18
Y1 - 2020/9/18
N2 - Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.
AB - Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.
KW - Antiferromagnetic order
KW - Edge states
KW - Electronic properties
KW - Magnetic moment
KW - Magnetic properties
KW - Unsaturated bonds
KW - Zigzag green phosphorene nanoribbons
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U2 - 10.1016/j.physleta.2020.126672
DO - 10.1016/j.physleta.2020.126672
M3 - Article
AN - SCOPUS:85086866258
SN - 0375-9601
VL - 384
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 26
M1 - 126672
ER -