Electronic structures of the F-terminated AlN nanoribbons
Yu-Ling Song Dao-Bang Lu Ben-Liang Cui Jian-Min Zhang
Click here to view fulltext PDF
Permanent link:
https://www.ias.ac.in/article/fulltext/pram/078/03/0469-0474
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 Song1 2 Dao-Bang Lu2 Ben-Liang Cui2 Jian-Min Zhang1
Volume 96, 2022
All articles
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode
© 2021-2022 Indian Academy of Sciences, Bengaluru.