Electron and hole stability in GaN and ZnO


Walsh, A., Catlow, C. R. A., Miskufova, M. and Sokol, A. A., 2011. Electron and hole stability in GaN and ZnO. Journal of Physics-Condensed Matter, 23 (33), 334217.

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    We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.


    Item Type Articles
    CreatorsWalsh, A., Catlow, C. R. A., Miskufova, M. and Sokol, A. A.
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    Publisher StatementWalsh_JoP-Condensed-Matter_2011_23_334217.pdf: © 2011 IOP Publishing Ltd
    ID Code25814


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