The Influence of Crystal Structure on the Lattice Sites and Formation Energies of Hydrogen in Wurtzite and Zinc-Blende GaN Page: 1 of 19
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The influence of crystal structure on the lattice sites and formation energies
of hydrogen in wurtzite and zinc-blende GaN
A. F. Wright
Sandia National Laboratories, Albuquerque, New Mexico 87185-1415
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 H2 in wurtzite, and different configurations for H2 and H- in the two crystal
structures. Furthermore, H is found to be equally stable at bond-centered and anti-bonding
sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. These
differences are due to distinct features of the two crystal structures including: i) the lower
symmetry of wurtzite which provides a wider selection of bonding sites for HW, and ii) the
existence of extended three-fold symmetric channels oriented along the c-axis in wurtzite
which provide more favorable bonding configurations for H2 and H. N-H} stretch-mode
vibration frequencies, clustering of H+ in p-type material, and diffusion barriers for H~ are
also investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H- in wurtzite
GaN, significantly lower than a previous estimate, and a tendency for H+ clustering in p-type
material is found.
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Wright, A.F. The Influence of Crystal Structure on the Lattice Sites and Formation Energies of Hydrogen in Wurtzite and Zinc-Blende GaN, article, February 1, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc687412/m1/1/: accessed October 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.