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

Authors

Qian Wang, Virginia Commonwealth University, Southwest University
Qiang Sun, Peking UniversityFollow
Puru Jena, Virginia Commonwealth UniversityFollow
Yoshiyuki Kawazoe, Tohoku University

Document Type

Article

Original Publication Date

2009

Journal/Book/Conference Title

Applied Physics Letters

Volume

94

Issue

1

DOI of Original Publication

10.1063/1.3067836

Comments

Originally published at http://dx.doi.org/10.1063/1.3067836

Date of Submission

April 2015

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.

Rights

Wang, Q., Sun, Q., Jena, P., et al. Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption. Applied Physics Letters, 94, 013108 (2009). Copyright © 2009 AIP Publishing LLC.

Is Part Of

VCU Physics Publications