title: First-principles study of the diffusion of hydrogen in ZnO.
abstract: Zinc oxide, a wide-gap semiconductor, typically exhibits n-type conductivity even when nominally undoped. The nature of the donor is contentious, but hydrogen is a prime candidate. We present ab initio calculations of the migration barrier for H, yielding a barrier of less than approximately 0.5 eV. This indicates isolated hydrogen is mobile at low temperature and that thermally stable H-related donors must logically be trapped at other defects. We argue this is also true for other oxides where H is a shallow donor.
authors.affiliation: School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom.
authors.forename: M G
authors.initials: MG
authors.lastname: Wardle
authors.forename: J P
authors.initials: JP
authors.lastname: Goss
authors.forename: P R
authors.initials: PR
authors.lastname: Briddon