Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study.
Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, People's Republic of China. zgwang@uestc.edu.cn
Zhiguo
Z
Wang
Fei
F
Gao
Jingbo
J
Li
Xiaotao
X
Zu
William J
WJ
Weber