Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 1, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3067836
Keywords
adsorption; binding energy; density functional theory; gallium compounds; hydrogen; III-V semiconductors; magnesium; magnetic moments; semiconductor nanotubes; wide band gap semiconductors
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Funding
- U.S. Department of Energy
- National Natural Science Foundation of China [NSFC-10744006, NSFC-10874007]
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Using density functional theory and generalized gradient approximation for exchange and correlation potential we show that Mg-doped GaN nanocages and nanotubes can be magnetic with Mg-contributed spins distributed over the neighboring N sites. Mg atoms show no tendency for clustering due to the positive charge residing on them; they can trap hydrogen in molecular form via the charge polarization mechanism. The binding energies of hydrogen lie in the range of 0.1-0.2 eV/H-2, which are ideal for storage applications under ambient thermodynamic conditions.
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