Hybrid functional studies of stability and diffusion of hydrogen in Mg-doped GaN

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 276
  • Download : 0
Nitride semiconductors are known to suffer from low p-type doping efficiency due to the high activation energy of Mg acceptors and the compensation of hole carriers. To enhance hole carrier concentration, the hydrogen co-doping method is widely used, in which hydrogen is intentionally doped with Mg dopants and removed by subsequent thermal annealing. In this work, we perform first-principles density functional calculations to study the stability and diffusion of hydrogen in Mg-doped GaN. For the exchange-correlation potential, we employ both the generalized gradient approximation (GGA) proposed by Perdew, Burke, and Ernzerhof and the hybrid density functional of Heyd, Scuseria, and Ernzerhof. We examine the diffusion pathways and dissociation barriers of H from the Mg-H complex using the nudged elastic band and dimer methods. We compare the results of the GGA and hybrid density functional calculations for the stability of various H interstitial configurations and the migration barriers for H diffusion. Finally, using the calculated migration barriers as inputs, we perform kinetic Monte Carlo simulations for the dissociation of the Mg-H complex and find that the Mg acceptors are activated by thermal annealing up to 700-800 ^oC, in good agreement with experiments.
Publisher
APS
Issue Date
2012-02
Language
ENG
Citation

2012 APS March meeting

URI
http://hdl.handle.net/10203/169026
Appears in Collection
PH-Conference Papers(학술회의논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0