The surface structure of β-SiC(100): The clean and monohydride 2 × 1 phases

• Published in: Surface science Vol. 233; no. 3; pp. 255 - 260
• Main Authors: Craig, B.I., Smith, P.V.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 02.07.1990; Amsterdam Elsevier Science; New York, NY
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Physics; Solid surfaces and solid-solid interfaces; Surface structure and topography; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Surface reconstruction; Total energy; Semiconductor materials; Carbon Silicides; Hydrogen; Theoretical study; Topology; Thin film; Surface structure
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/0039-6028(90)90637-N

The SLAB-MINDO method has been employed to determine the topologies of the 2 × 1 clean and monohydride structures of the β-SiC(100) surfaces. The positions of the carbon and silicon atoms within the first four layers of each structure have been calculated. These topologies are obtained from the minimisation of the total energy for a β-SiC(100) film of 14 layers. The co-ordinates of the hydrogen atoms with respect to the nearest neighbours in the surface layer have also been derived for the monohydride structures. The optimum geometries are found to be the symmetric dimer for the clean carbon terminated surface and a buckled dimer for the clean silicon terminated surface. Symmetric dimer structures are obtained for both monohydride surfaces. Whilst the situation regarding the clean carbon terminated surface is unclear, our prediction of a buckled dimer structure for the clean Si-terminated surface is in agreement with previously published experimental work.