The equilibrium state of hydrogen in gallium nitride: Theory and experiment

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Formation energies and vibrational frequencies for H in wurtzite GaN were calculated from density functional theory and used to predict equilibrium state occupancies and solid solubilities for p-type, intrinsic, and n-type material. The solubility of deuterium (D) was measured at 600--800 C as a function of D{sub 2} pressure and doping and compared with theory. Agreement was obtained by reducing the H formation energies 0.2 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. It is concluded that currently recognized H states ... continued below

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41 p.

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MYERS JR.,SAMUEL M.; WRIGHT,ALAN F.; PETERSEN,GARY A.; SEAGER,CARLETON H.; WAMPLER,WILLIAM R.; CRAWFORD,MARY H. et al. April 17, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico

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Formation energies and vibrational frequencies for H in wurtzite GaN were calculated from density functional theory and used to predict equilibrium state occupancies and solid solubilities for p-type, intrinsic, and n-type material. The solubility of deuterium (D) was measured at 600--800 C as a function of D{sub 2} pressure and doping and compared with theory. Agreement was obtained by reducing the H formation energies 0.2 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. It is concluded that currently recognized H states and physical processes account for the equilibrium behavior of H examined in this work.

Physical Description

41 p.

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OSTI as DE00754318

Medium: P; Size: 41 pages

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  • Journal Name: Journal of Applied Physics; Other Information: Submitted to Journal of Applied Physics

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  • Report No.: SAND2000-0938J
  • Report No.: 0000035113-000
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 754318
  • Archival Resource Key: ark:/67531/metadc708498

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  • April 17, 2000

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 12, 2017, 3:08 p.m.

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MYERS JR.,SAMUEL M.; WRIGHT,ALAN F.; PETERSEN,GARY A.; SEAGER,CARLETON H.; WAMPLER,WILLIAM R.; CRAWFORD,MARY H. et al. The equilibrium state of hydrogen in gallium nitride: Theory and experiment, article, April 17, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc708498/: accessed June 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.