The origin for the formation of Al–N clusters in the Ga-rich dilute nitride AlxGa1−xNyX1−y (X = As, or P) alloys

• The formation energies for one Al–N bond in AlGaNAs and AlGaNP are obtained.
• N atoms bind preferentially to Al atoms rather than In atoms in AlxGayIn1−x−yNzX1−z (X = As or P) alloys is explained.
• N atoms bind preferentially to Al atoms in both surface and bulk for AlGaNAs and AlGaNP alloys.

The formation energy of one Al–N bond and the average number of the nearest-neighbor Al atoms per N atom in the Ga-rich dilute nitride AlxGa1−xNyX1−y (X = As, or P) alloys are calculated. It is found that Al–N clusters are thermodynamically stable. We also find that the N atoms bind preferentially to Al atoms in both surface and bulk in AlGaNAs and AlGaNP alloys. In addition, we discuss the N bonding configuration in AlxGayIn1−x−yNzAs1−z and AlxGayIn1−x−yNzP1−z and find that the N atoms bind preferentially to Al atoms rather than In atoms in AlxGayIn1−x−yNzAs1−z and AlxGayIn1−x−yNzP1−z alloys.

Figure optionsDownload as PowerPoint slide