Geometry, electronic structures and optical properties of phosphorus nanotubes. (22nd September 2015)

• Record Type: Journal Article
• Authors: Hu, Tao; Hashmi, Arqum; Hong, Jisang
• Is Part Of: Nanotechnology. Volume 26:Number 41(2015)
• Publication Date: 2015-09-22
• Subjects: phosphorus nanotubes -- semiconducting -- optical properties -- first principles; Nanotechnology -- Periodicals; Nanotechnology -- Periodicals; Nanotechnology; Publications périodiques; Nanotechnologies; Periodicals; 620.5
• DOI: 10.1088/0957-4484/26/41/415702
• Languages: English
• ISSNs: 0957-4484

Abstract

Abstract: Using a first principles approach, we investigated the geometry, electronic structures, and optical properties of phosphorus nanotubes (PNTs). Two possible 1D configurations, the so-called α -PNTs and β -PNTs, are proposed, which are structurally related to blue and black phosphorus monolayers, respectively. Hereby, we predict that both armchair and zigzag geometries can be synthesized in α -PNTs, but the zigzag form of β -PNT is highly unfavorable because of large strain and conformation energies. The band gap of α -PNTs is expected to be ∼2.67 eV, and this is insensitive to the chirality when the tube's inner diameter is larger than 1.3 nm, while the armchair β -PNTs have a much smaller band gap. Interestingly, we find nearly flat band structures in the zigzag α -PNT system. This may indicate that an excited particle–hole pair has a huge effective mass. We also find asymmetric optical properties with respect to the polarization direction. The armchair α -PNT for parallel polarization shows a large refractive index of 2.6 near the ultraviolet wavelength, and also we find that the refractive index can be even smaller than 1 in certain frequency ranges. The zigzag tubes show very weak reflectivity for parallel polarization, while the armchair tube displays high reflectivity.