Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles
The structures and electronic and optical properties of B2CN sheet and single-walled B2CN nanotubes were investigated by the first-principles density functional calculations.By rolling up the planar low-energy B2CN nannsheets along various chiral vectors,four types of zigzag and armchair B2CN nanotubes were constructed.The present calculations show that the structural and electronic properties of B-rich B2CN nanotubes strongly depend on their sizes and chiralities.The zigzag and armchair B2CN nanotubes with the small diameter generally are semiconductors,and their band gaps decrease as the tube-radius increases.When the diameter of tubes is large enough,the four kinds of nanotubes may produce the electronic behavior transitions from semiconductor to metal.Owing to the dectronic affinity difference among B,C,and N atoms,there are remarkable charge transfers from B to C and N atoms in B2CN nanostructures.The predicted dielectric and optical properties show that the zigzag and armchair B2CN nanotubes are the optical anisotropy with respect to light polarization,and their absorption spectra are sensitive to the chirality of tube.
Jinxia Liang Shaobin Tang Zexing Cao
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province, Gannan Normal University, Gan
国际会议
南京
英文
199-206
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）