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.
KeywordsBN NanotubeDFTElectronic Properties
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