Computational investigation on structural and physical properties of AIN nanosheets and nanoribbons.
Through first-principles computations, we investigated the structural, electronic and magnetic properties of two-dimensional AIN single layer and one-dimensional AIN nanoribbons. AIN single layer and nanoribbons quit the Wurtzite configuration and adopt a graphitic-like structure after geometry optimization. Both hydrogen-terminated zigzag and armchair AIN nanoribbons have a direct band gap, which increases monotonically with increasing ribbon width. Bare zigzag AIN nanoribbons have a spin-polarized ground state and are magnetic semiconductors. The results may promote the experimental preparation of AIN nanosheets and nanoribbons and their applications to nanotechnology.
Institute of New Energy Material Chemistry College of Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China.
Yafei
Y
Li
Zhenyu
Z
Yang
Zheng
Z
Chen
Zhen
Z
Zhou