2019/03/27 by Bin Huang, Huang, Bin, Changpeng Chen +7
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Fullerene Chemistry and Applications #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1903.11208
9 pages, 5 figures
arxiv created 2019/03/27 · openalex publication_date 2019/03/27 · arxiv updated 2019/03/28 · openalex created_date 2019/04/01 · openalex updated_date 2026/07/28
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to the possible orientations of zigzag/armchair nanostructures when Stone-Wales defects are formed. The band structures, partial density of states and atomic orbitals are calculated to reveal the mechanism of influence of Stone-Wales defects on antimonene nanotubes. When the structure of antimonene changes from monolayer to tube, the indirect gap semiconductor antimonene transforms to a direct gap one. Moreover, the character of direct band gap for the antimonene nanotube is preserved with the Stone-Wales defect forming, while the energy of conduction band bottoms change due to the intervene of the defect energy level in the band gaps. These results may provide valuable references to the development and design of novel nanotubes based on antimonene nanotubes.