Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption

Qian Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

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/ H2, which are ideal for storage applications under ambient thermodynamic conditions.

Original languageEnglish
Article number013108
JournalApplied Physics Letters
Volume94
Issue number1
DOIs
Publication statusPublished - 2009

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Fingerprint Dive into the research topics of 'Mg-doped GaN nanostructures: Energetics, magnetism, and H<sub>2</sub> adsorption'. Together they form a unique fingerprint.

Cite this