Structural and Electronic Properties of Impurities on Boron Nitride Nanotube

• 作者: Gabrielle P. Soares Silvete Guerini
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: BN NANOTUBE DFT ELECTRONIC PROPERTIES
• 年，卷（期）: 2011,（8）
• 页码范围: 857-863
• 页数: 7页
• 分类号: O6

摘要

The structural and electronic properties of molybdenum and magnesium substitution doping in (10,0) boron nitride nanotube (BNNT), are investigated through first-principle calculations. The electronic band structures results indicate that the molybdenum doped systems behave as n-type impurity. However, the magnesium doped systems behave as p-type impurity when magnesium replaces boron, and as a n-type impurity when the magnesium replaces nitrogen. The analysis of the energies formation shows that the molybdenum replacing a boron and nitrogen atoms are more favorable than the magnesium substitution in boron and nitrogen.