Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session P11: Dopants and Defects in Semiconductors - Oxides
2:30 PM–5:30 PM,
Wednesday, March 7, 2018
LACC Room: 303A
Sponsoring Units: DMP DCOMP FIAP
Chair: Joel Varley, Lawrence Livermore National Laboratory
Abstract: P11.00002 : Hidden Hydrogen in β-Ga2O3*
3:06 PM–3:18 PM
Hydrogen impurities may play a crucial role in the electrical conductivity of β-Ga2O3 by acting as shallow donors and by passivating cation-vacancy acceptor complexes [1,2]. IR spectroscopy of β-Ga2O3 single crystals treated in an H2 (D2) ambient yields a strong, polarized vibrational line at 3437 (2546) cm-1 originating from a defect containing two equivalent O-H(D) partners. Theoretical calculations using the CRYSTAL06 code  with hybridized DFT Hamiltonian yield a plausible model for this defect in which the two H(D) are associated with a relaxed Ga(1) vacancy. The observed production of this defect under a two-step annealing process signifies the existence of “hidden” hydrogen that acts as a source of H not readily seen in vibrational spectroscopy. Candidates for this species, including H2 at interstitial or vacancy sites, are analyzed theoretically.
 J. B. Varley et al., Appl. Phys. Lett. 97, 142016 (2010).
 J. B. Varley et al., J. Phys.: Condens. Matter 23 (2011), 334212.
 R. Dovesi et al., Crystal06 User’s Manual (University of Torino, Torino, 2006).
 P. Weiser, M. Stavola, W. B. Fowler, Y. Qin, and S. Pearton, to be published.
 Y Qin et al., this meeting.
*Supported by NSF grant DMR 1160756.
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