TITLE:
Structural and Electronic Properties of Impurities on Boron Nitride Nanotube
AUTHORS:
Gabrielle P. Soares, Silvete Guerini
KEYWORDS:
BN Nanotube, DFT, Electronic Properties
JOURNAL NAME:
Journal of Modern Physics,
Vol.2 No.8,
August
12,
2011
ABSTRACT: 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.