Equilibrium state of hydrogen in gallium nitride: Theory and experiment

Formation energies and vibration frequencies for H in wurtzite GaN were calculated from density-functional theory and used to predict equilibrium state occupancies and solid solubilities at elevated temperatures for p-type, intrinsic, and n-type material. The solubility of deuterium (D) was measured in p-type, Mg-doped GaN at 600, 700, and 800 °C as a function of D2 pressure and compared with theory. Agreement was obtained by reducing the H formation energies 0.22 eV from ab initio theoretical values. The predicted stretch-mode frequency for H bound to the Mg acceptor lies 5% above an observed infrared absorption attributed to this complex. More limited solubility measurements were carried out for nominally undoped material rendered n-type by donors provisionally identified as O impurities, and results agree well with theory after the aforementioned adjustment of formation energies. It is concluded that currently recognized H states and physical processes can account for the equilibrium, elevated-temperat...

[1]  C. Naud,et al.  Infrared spectroscopy of Mg-H local vibrational mode in GaN with polarized light , 2000 .

[2]  S. Denbaars,et al.  Heavy doping effects in Mg-doped GaN , 2000 .

[3]  R. J. Shul,et al.  GAN : PROCESSING, DEFECTS, AND DEVICES , 1999 .

[4]  A. F. Wright Influence of crystal structure on the lattice sites and formation energies of hydrogen in wurtzite and zinc-blende GaN , 1999 .

[5]  A. Wickenden,et al.  Enhanced GaN decomposition in H2 near atmospheric pressures , 1998 .

[6]  O. Brandt,et al.  Doping of group III nitrides , 1998 .

[7]  V. M. Phanse,et al.  Optical spectroscopy of Si-related donor and acceptor levels in Si-doped GaN grown by hydride vapor phase epitaxy , 1998 .

[8]  C. R. Hills,et al.  Ion-implanted hydrogen in gallium nitride , 1998 .

[9]  C. Stampfl,et al.  Theory of doping and defects in III–V nitrides , 1998, cond-mat/9810385.

[10]  Hiroyuki Ota,et al.  The activation of Mg in GaN by annealing with minority-carrier injection , 1998 .

[11]  Robert M. Biefeld,et al.  The effect of H2 on morphology evolution during GaN metalorganic chemical vapor deposition , 1997 .

[12]  W. Chow,et al.  Theory of gain in group-III nitride lasers , 1997 .

[13]  Jin Seo Im,et al.  Radiative carrier lifetime, momentum matrix element, and hole effective mass in GaN , 1997 .

[14]  Eugene E. Haller,et al.  Local vibrational modes of the Mg–H acceptor complex in GaN , 1996 .

[15]  James J. Coleman,et al.  Time‐dependent study of low energy electron beam irradiation of Mg‐doped GaN grown by metalorganic chemical vapor deposition , 1996 .

[16]  C. Kuo,et al.  ACTIVATION ENERGIES OF SI DONORS IN GAN , 1996 .

[17]  S. Pearton,et al.  Minority‐carrier‐enhanced reactivation of hydrogen‐passivated Mg in GaN , 1996 .

[18]  Jörg Neugebauer,et al.  Role of hydrogen in doping of GaN , 1996 .

[19]  Shun Lien Chuang,et al.  EFFECTIVE-MASS HAMILTONIAN FOR STRAINED WURTZITE GAN AND ANALYTICAL SOLUTIONS , 1996 .

[20]  W. Knap,et al.  Determination of the effective mass of GaN from infrared reflectivity and Hall effect , 1996 .

[21]  R. Street,et al.  Activation of acceptors in Mg-doped GaN grown by metalorganic chemical vapor deposition , 1996 .

[22]  Van de Walle CG,et al.  Hydrogen in GaN: Novel aspects of a common impurity. , 1995, Physical review letters.

[23]  Theeradetch Detchprohm,et al.  Determination of the Conduction Band Electron Effective Mass in Hexagonal GaN , 1995 .

[24]  S. Pearton,et al.  High Quality P‐Type GaN Deposition on c‐Sapphire Substrates in a Multiwafer Rotating‐Disk Reactor , 1995 .

[25]  Theeradetch Detchprohm,et al.  Shallow donors in GaN—The binding energy and the electron effective mass , 1995 .

[26]  H. Amano,et al.  Direct Patterning of the Current Confinement Structure for p-Type Column-III Nitrides by Low-Energy Electron Beam Irradiation Treatment , 1995 .

[27]  J. David Zook,et al.  Defeating Compensation in Wide Gap Semiconductors by Growing in H that is Removed by Low Temperature De-Ionizing Radiation , 1992 .

[28]  S. Nakamura,et al.  Thermal Annealing Effects on P-Type Mg-Doped GaN Films , 1992 .

[29]  Alfred Driessen,et al.  Thermodynamic properties of hydrogen at pressures up to 1 Mbar and temperatures between 100 and 1000K , 1986 .

[30]  R. Sisson,et al.  Ion-beam profiling of3He in tritium-exposed type 304l and type 21-6-9 stainless steels , 1983 .

[31]  D. Vanderbilt,et al.  Hydrogen, acceptors, and H-acceptor complexes in GaN , 1995 .

[32]  J. Pankove,et al.  Hydrogen in semiconductors , 1991 .

[33]  Flemming Besenbacher,et al.  A note on the 3He + D nuclear-reaction cross section , 1980 .

[34]  James F. Ziegler,et al.  Helium: Stopping Powers and Ranges in All Elemental Matter , 1977 .

[35]  J. Pankove Optical properties of GaN , 1975 .

[36]  D. R. Stull JANAF thermochemical tables , 1966 .

[37]  T. L. Hill,et al.  An Introduction to Statistical Thermodynamics , 1960 .