Energetics of native defects in ZnO
作者： Fumiyasu Oba , Shigeto R. Nishitani , Seiji Isotani , Hirohiko Adachi , Isao Tanaka
DOI: 10.1063/1.1380994
关键词: Materials science 、 Chemical physics 、 Doping 、 Oxygen vacancy 、 Wide-bandgap semiconductor 、 Energetics 、 Electronic structure 、 Computational chemistry 、 Zinc 、 Pseudopotential 、 Conductivity
摘要: We have investigated the formation energies and electronic structure of native defects in ZnO by a first-principles plane-wave pseudopotential method. When p-type conditions are assumed, donor-type can be quite low. The effect self-compensation should significant doping. Under n-type conditions, oxygen vacancy exhibits lowest energy among defects. structure, however, implies that only zinc interstitial or antisite explain conductivity undoped ZnO.
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