Abstract
The structural and electronic properties of diamond (100) surface, with hydrogen and oxygen terminations, have been studied using density functional theory. The energy calculations indicate that a hydroxyl is the most stable structure on the oxygenation surface. The surface properties with different terminations have been investigated by means of density of states, charges, bond population, and differential charge density maps. A novel explanation is proposed for the deterioration or disappearance of p-type surface conductivity of diamond with surface oxygenation from the view of electron transfer. The results not only support that hydrogen is a prerequisite factor for surface conductivity, but also explain very recent experimental observations.
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