DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

被引:14
作者
Hao, Junhua [1 ]
Wang, Zhengjia [2 ]
Jin, Qinghua [3 ]
机构
[1] Tianjin Univ, Renai Coll, Dept Phys, Tianjin 301636, Peoples R China
[2] Harbin Inst Technol, Sch Instrumentat Sci & Engn, Condensed Matter Sci & Technol Inst, Harbin 150080, Heilongjiang, Peoples R China
[3] Nankai Univ, Sch Phys, Tianjin 300071, Peoples R China
基金
中国国家自然科学基金;
关键词
GENERALIZED GRADIENT APPROXIMATION; BLACK PHOSPHORUS; AB-INITIO; GRAPHENE; NANORIBBONS; STRAIN;
D O I
10.1038/s41598-019-47764-7
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of beta-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young's modulus, radial Poisson's ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 A. Furthermore, the band gaps are sensitive to the effects of axial strain.
引用
收藏
页数:8
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