共 42 条
DFT based investigations for the structural and electronic properties of coved zigzag BP nanoribbons
被引:4
作者:
Nemu, Ankita
[1
]
Jaiswal, Neeraj K.
[1
]
机构:
[1] Indian Inst Informat Technol, 2D Mat Res Lab R, Discipline Phys, PDPM, Jabalpur 482005, Madhya Pradesh, India
关键词:
BP;
Nanoribbon;
Coved edge;
Electronic structure;
Density of states;
BORON PHOSPHIDE;
MECHANICAL-PROPERTIES;
GRAPHENE;
PREDICTION;
GERMANENE;
SILICENE;
NITRIDE;
RISE;
D O I:
10.1016/j.jmgm.2023.108453
中图分类号:
Q5 [生物化学];
学科分类号:
071010 ;
081704 ;
摘要:
The peculiar properties of 2-D nano-materials have always inspired the research community for the further discovery of novel materials. Although III-V nitrides have been extensively explored for various remarkable phenomena, phosphides of the same group are yet to be explored. Taking a step in this direction, here we report the structural and electronic properties of zigzag BP nanoribbons (ZBPNR) with coved edge defects. The effect of sp(2) and sp(3) edge passivation has also been compared to reveal interesting findings. The position of coved defect is considered in a number of different possibilities. It is observed that all the structures are energetically stable and maintain planar geometries. The H-passivated ribbons exhibit a semiconductor behavior with their band gap reciprocal to the ribbon width. However, for coved edge nanoribbons, a semiconductor as well as pure metallic nature has been predicted depending upon the site of the coved defect. Furthermore, the nature of the band gap is direct in H-passivated nanoribbons whereas for coved edges a direct to indirect alternation has been observed. The obtained wide range of electronic band gap (0.15 eV to 1.34 eV) indicates that ZBPNR could be useful for designing beyond silicon semiconductor devices.
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页数:8
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