Defect-mediated carbon incorporation in the Si(001) surface: role of stress and carbon-defect interactions

SURFACE SCIENCE

卷:544

Article

Sonnet, P ; Stauffer, L ; Selloni, A ; Kelires, PC

关键词: density functional calculations;    Monte Carlo simulations;    semiconducting surfaces;    carbon;    surface stress;   

DOI  :  10.1016/j.susc.2003.08.043

来源: Elsevier

【 摘 要 】

We present a comparative theoretical study of carbon incorporation on the Si(0 0 1) surface with and without Si defects, such as parallel and perpendicular ad-dimers or dimer vacancies. The influence of different parameters such as surface reconstruction, local stress before and after carbon adsorption and carbon-defect interaction are investigated. We find that ad-dimers or dimer vacancies make carbon incorporation easier, which can be explained by taking the above parameters into account in a systematic and combined way. The energetic barrier found for the defect-free surface at the crossing of the second layer is substantially lowered or vanishes. The site located just below the defect (in the third or fourth layers in the ad-dimer and dimer vacancy cases, respectively) is favored, and the site located in the middle between two defects plays a particular role. (C) 2003 Elsevier B.V. All rights reserved.

【 授权许可】

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