Electronic structures of the F-terminated AlN nanoribbons

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• 作者：YU-LING SONG (12) dblu985@163.com
  DAO-BANG LU (2)
  BEN-LIANG CUI (2)
  JIAN-MIN ZHANG (1)
• 关键词：First principle – ; electronic property – ; band structure – ; F ; terminated – ; AlN nanoribbon
• 刊名：Pramana
• 出版年：2012
• 出版时间：March 2012
• 年：2012
• 卷：78
• 期：3
• 页码：469-474
• 全文大小：411.5 KB
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• 作者单位：1. College of Physics and Information Technology, ShaanXi Normal University, Xian, ShaanXi 710062, China2. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061 China
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Physics
  Astronomy
  Astrophysics
  
• 出版者：Springer India
• ISSN：0973-7111

文摘

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 density-of-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.