Hydrogenation and oxygenation of the (100) diamond surface and the consequences for transfer doping

Abstract

AbstractAb initio density‐functional‐theory calculations have been performed to determine the structural and electronic properties of the (100) diamond surface with various hydrogen and oxygen terminations. Total energies indicate that an –OH‐terminated surface is favoured over an oxygenated surface plus gas‐phase hydrogen. Ionisation potentials and electron affinities (EAs) are reported for the different systems, and the distinction is made between bulk‐ and surface‐related properties. A first‐order correction is used to offer estimated surface EAs. A negative bulk EA is found for surfaces terminated with –H and –OH groups, although many surfaces have deep traps which can act as positive EA in the absence of band bending. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)