Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0925-9635(00)00439-8
Title: Oxygen-induced surface state on diamond (100)
Authors: Zheng, J.C. 
Xie, X.N. 
Wee, A.T.S. 
Loh, K.P. 
Keywords: Band structure
Density of states
Negative electron affinity
Oxygen
Issue Date: Mar-2001
Citation: Zheng, J.C., Xie, X.N., Wee, A.T.S., Loh, K.P. (2001-03). Oxygen-induced surface state on diamond (100). Diamond and Related Materials 10 (3-7) : 500-505. ScholarBank@NUS Repository. https://doi.org/10.1016/S0925-9635(00)00439-8
Abstract: The electronic structure of oxygenated diamond (100) surface is studied comparatively by experimental photoemission techniques and first principles calculations. Controlled oxygenation of the diamond (100) 2 × 1 surface at 300°C yields a smooth O:C (100) 1 × 1 surface with a distinctive emission state at ∼ 3 eV from the Fermi edge. Oxygenation of the hydrogenated surface at temperatures above 500°C, however, gives rise to extensive etching and roughening of the surface. The experimentally observed emission state at ∼ 3 eV following O adsorption is assigned to the O-induced surface state. When the oxygenated surface is annealed to 800°C to desorb chemisorbed O, the surface structure changes from 1 × 1 to 2 × 1 and another surface state emission at 2.5 eV associated with the clean surface reconstruction can be observed by UPS. This is attributed to the π-bond reconstruction of sub-surface carbon layers following the desorption of first layer CO from the surface. To understand the origin of the O-induced emission state, we calculated the density of states (DOS) of the oxygenated diamond using the first principles linear muffin-tin orbital (LMTO) method with atomic sphere approximation (ASA) based on density functional theory (DFT) and local density approximation (LDA). © 2001 Elsevier Science B.V. All rights reserved.
Source Title: Diamond and Related Materials
URI: http://scholarbank.nus.edu.sg/handle/10635/76718
ISSN: 09259635
DOI: 10.1016/S0925-9635(00)00439-8
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