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First principle study on β-SiC(001)-(2×1) surface structure

First principle study on β-SiC(001)-(2×1) surface structure

Xu Peng-Shou, Li Yong-Hua, Pan Hai-Bin
• Abstract

We calculate the atomic and electronic structure of β-SiC(001)-(2×1) using augmented plane wave and local orbital (APW+LO) method. The calculated results show that the atomic structure of β-SiC(001)-(2×1) surface can be described by symmetrical Si dimmer model, which is different from the asymmetrical Si dimmer model of Si(001)-(2×1) surface. The bond length of Si dimmer of β-SiC(001)-(2×1) surface is 0.269 nm, which is larger than that of Si(001)-(2×1) surface. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so β-SiC(001)-(2×1) surface has the characteristics of metal. There are four surface state bands in the gap. Among them, two occupied surface state bands have been confirmed by valence band spectra of synchrotron radiation photoelectron spectroscopy.

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• Received Date:  26 November 2004
• Accepted Date:  30 June 2005
• Published Online:  20 December 2005

First principle study on β-SiC(001)-(2×1) surface structure

• 1. 中国科学技术大学国家同步辐射实验室，合肥 230029

Abstract: We calculate the atomic and electronic structure of β-SiC(001)-(2×1) using augmented plane wave and local orbital (APW+LO) method. The calculated results show that the atomic structure of β-SiC(001)-(2×1) surface can be described by symmetrical Si dimmer model, which is different from the asymmetrical Si dimmer model of Si(001)-(2×1) surface. The bond length of Si dimmer of β-SiC(001)-(2×1) surface is 0.269 nm, which is larger than that of Si(001)-(2×1) surface. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so β-SiC(001)-(2×1) surface has the characteristics of metal. There are four surface state bands in the gap. Among them, two occupied surface state bands have been confirmed by valence band spectra of synchrotron radiation photoelectron spectroscopy.

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