Atomic structure and relative stability of gallium and nitrogen interstitials in GaN [0001] grain boundaries

✍ Scribed by Béré, A. ;Belabbas, I. ;Petit, S. ;Nouet, G. ;Ruterana, P. ;Chen, J. ;Koulidiati, J.

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 282 KB
• Volume: 203
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/pssa.200566005

✦ Synopsis

Abstract

The atomic and electronic structures of gallium and nitrogen interstitial created at the 8‐interface of the (2$\bar 5$30) Σ = 19 (θ = 13.2°) tilt grain boundary in GaN were investigated by density‐functional based tight‐binding calculations. We found that the structure of lowest energy of the Ga‐ or N‐interstitial boundary is formed by a mixture of 6‐ and 5/7‐atom rings (Ga~i~‐ or N~i~‐interface) which is comparable to that of the 5/7‐interface. The calculations show that the non stoichiometric Ga~i~‐interface is energetically more stable than the stoichiometric 5/7‐interface, suggesting that both configurations may exist. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)