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Citation: WANG Wei, TAN Kai. Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study[J]. Acta Physico-Chimica Sinica, ;2017, 33(3): 548-553. doi: 10.3866/PKU.WHXB201612081 shu

Structure and Electronic Properties of Single Walled Nanotubes from AlAs(111) Sheets: A DFT Study

WANG Wei ,
TAN Kai

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Received Date: 12 September 2016
Revised Date: 8 December 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21573182)

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 (E_s) 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 (E_g) of armchair AlAs nanotubes gradually decreases with increasing diameter, which is distinct behavior from the zigzag nanotubes. The zigzag AlAs nanotubes feature a direct E_g 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.
- Density functional theory,
- AlAs,
- Zigzag,
- Armchair,
- Nanotube
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