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Phys Rev Lett. 2000 Jul 31;85(5):1012-5.

Hydrogen as a cause of doping in zinc oxide

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Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14 195 Berlin-Dahlem, Germany, and and Paul-Drude-Institut, Hausvogteiplatz 5-7, D-10117 Berlin, Germany.


Zinc oxide, a wide-band-gap semiconductor with many technological applications, typically exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first-principles investigation, based on density functional theory, produces strong evidence that hydrogen acts as a source of conductivity: it can incorporate in high concentrations and behaves as a shallow donor. This behavior is unexpected and very different from hydrogen's role in other semiconductors, in which it acts only as a compensating center and always counteracts the prevailing conductivity. These insights have important consequences for control and utilization of hydrogen in oxides in general.

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