H enhancement of N vacancy migration in GaN.

Journal Article · Wed Jun 01 00:00:00 EDT 2005 · Proposed for publication in Applied Physics Letters.

DOI:https://doi.org/10.1063/1.2130389· OSTI ID:973647

Wixom, Ryan R; Wright, Alan Francis

We have used density functional theory to investigate diffusion of V{sub N}{sup +} in the presence of H{sup +}. Optimal migration pathways were determined using the climbing image nudged elastic band and directed dimer methods. Our calculations indicate that the rate-limiting barrier for VN{sub N}{sup +} migration will be reduced by 0.58 eV by interplay with H{sup +}, which will enhance migration by more than an order of magnitude at typical GaN growth temperatures.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 973647
• Report Number(s): SAND2005-4265J
• Journal Information: Proposed for publication in Applied Physics Letters., Journal Name: Proposed for publication in Applied Physics Letters. Journal Issue: 20 Vol. 87; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
DIFFUSION
DIMERS
FUNCTIONALS