First-principles study of the diffusion of hydrogen in ZnO.
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.
Wardle
M G
MG
School of Natural Sciences, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom.
Goss
J P
JP
Briddon
P R
PR