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First principle; electronic property; band structure; F-terminated; AlN nanoribbon.

Using the first-principles calculations, electronic properties for the F-terminated AlN nanoribbons with both zigzag and armchair edges are studied. The results show that both the zigzag and armchair AlN nanoribbons are semiconducting and nonmagnetic, and the indirect band gap of the zigzag AlN nanoribbons and the direct band gap of the armchair ones decrease monotonically with increasing ribbon width. In contrast, the F-terminated AlN nanoribbons have narrower band gaps than those of the H-terminated ones when the ribbons have the same bandwidth. The densityof-states (DOS) and local density-of-states (LDOS) analyses show that the top of the valence band for the F-terminated ribbons is mainly contributed by N atoms, while at the side of the conduction band, the total DOS is mainly contributed by Al atoms. The charge density contour analyses show that Al–F bond is ionic because the electronegativity of F atom is much stronger for F atom than for Al atom, while N–F bond is covalent because of the combined action of the stronger electronegativity and the smaller covalent radius.

Yu-Ling Song^{1 2} Dao-Bang Lu² Ben-Liang Cui² Jian-Min Zhang¹

1. College of Physics and Information Technology, ShaanXi Normal University, Xian, ShaanXi 710062, China
2. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China

Published

March 2012

Manuscript received

1 May 2011

Accepted

14 October 2011