Influence of crystal structure on the lattice sites and formation energies of hydrogen in wurtzite and zinc-blende GaN
- Sandia National Laboratories, Albuquerque, New Mexico 87185-1415 (United States)
Charge-state calculations based on density-functional theory are used to study the formation energy of hydrogen in wurtzite and zinc-blende GaN as a function of Fermi level. Comparison of these results reveals notable differences including a 0.56 eV lower formation energy for H{sub 2} in wurtzite, and different configurations for H{sub 2} and H{sup {minus}} in the two crystal structures. Furthermore, H{sup +} is found to be equally stable at bond-centered and antibonding sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. N-H{sup +} stretch-mode vibration frequencies, clustering of H{sup +} in {ital p}-type material, and diffusion barriers for H{sup {minus}} are investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H{sup {minus}} in wurtzite GaN, significantly lower than a previous estimate, and a tendency for H{sup +} clustering in {ital p}-type material is found. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 362707
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 8 Vol. 60; ISSN 0163-1829; ISSN PRBMDO
- Country of Publication:
- United States
- Language:
- English
Similar Records
Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors
Elastic properties of zinc-blende and wurtzite AlN, GaN, and InN