A COMPARATIVE SIMULATION STUDY OF SILICON (001) SURFACE RECONSTRUCTION USING DIFFERENT INTERATOMIC POTENTIALS

X. P. Xie, M. H. Liang, Z. M. Choo and S. Li
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X. P. Xie: School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore
M. H. Liang: School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore
Z. M. Choo: School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore
S. Li: School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore

Surface Review and Letters (SRL), 2001, vol. 08, issue 05, 471-475

Abstract: We have performed a comparative study ofSi(001)surface reconstruction employing molecular dynamics simulation using the interatomic potentials of Stillinger–Weber, Tersoff and Bazant–Kaxiras. Simulations were carried out for temperatures at 300 K and 1000 K using each of these three potentials. At 300 K, the three potentials were found to generate surface features comprising mainly the simple(2 × 1)reconstruction. At 1000 K, more complex reconstruction similar to thep(2 × 2)andc(2 × 2)patterns was observed on the surfaces of Stillinger–Weber and Tersoff crystals while the surface generated on Bazant–Kaxiras crystal is characterized by disorderliness with no identifiable pattern of reconstruction.

Date: 2001
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DOI: 10.1142/S0218625X01001397

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