物理化学学报2017，Vol.33Issue(3)：548-553,6.DOI:10.3866/PKU.WHXB201612081
单壁AlAs(111)纳米管结构和电子性质的密度泛函理论研究
Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study
摘要
Abstract
A series of AlAs nanotubes (NTs) can be formed by rolling up two dimensional periodic (111) single layer sheets,namely (n,0) and (n,m) nanotubes.Optimized parameters of the atomic arrangement,energy levels and electronic structure of corresponding nanotubes of different types were calculated and compared by the density functional theory (DFT) method.The calculated results showed that strain energies (Es) are negative over most of the diameter range for the (n,0) and (n,m) series,indicating that these NTs are more stable than a planar AlAs(111) single layer.The strain energy gradually decreases with increasing diameter.The calculated electronic band structures and density of states profiles reveal that the indirect band gaps (Eg) of armchair AlAs nanotubes gradually decreases with increasing diameter,which is distinct behavior from the zigzag nanotubes.The zigzag AlAs nanotubes feature a direct Eg with a peak value (2.11 eV) for a tube of radius 1.87 nm.The origin of the differences in band gaps could be attributed to the p-p coupling interaction between Al 3p orbitals in the conduction band of the AlAs zigzag nanotube.关键词
密度泛函理论/砷化铝/锯齿型/椅型/纳米管Key words
Density functional theory/AlAs/Zigzag/Armchair/Nanotube分类
化学化工引用本文复制引用
王玮,谭凯..单壁AlAs(111)纳米管结构和电子性质的密度泛函理论研究[J].物理化学学报,2017,33(3):548-553,6.基金项目
The project was supported by the National Natural Science Foundation of China (21573182).国家自然科学基金(21573182)资助项目 （21573182）
