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

被引：14

作者：

Chen, Na ^{[1
]}

Wang, Yingping ^{[1
]}

Mu, Yuewen ^{[1
]}

Fan, Yingfang ^{[1
]}

Li, Si-Dian ^{[1
]}

机构：

[1] Shanxi Univ, Key Lab Mat Energy Convers & Storage Shanxi Prov, Inst Mol Sci, Taiyuan 030006, Shanxi, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 37期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRIC-FIELD; GRAPHENE NANORIBBONS; TUNING MAGNETISM; BLACK PHOSPHORUS; BASIS-SET; STRAIN; MOS2; TRANSISTORS;

D O I：

10.1039/c7cp04511e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：25441 / 25445

页数：5

共 41 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].