Theoretical study of the (3x2) reconstruction of beta-SiC(001)

TL;DR

This paper uses ab initio simulations and STM image calculations to identify the most accurate structural model for the (3x2) reconstruction of Si-terminated beta-SiC(001), confirming an alternate dimer-row model with 1/3 Si coverage.

Contribution

It provides a definitive theoretical identification of the (3x2) surface reconstruction structure of beta-SiC(001) using combined computational methods.

Findings

Identified the (3x2) reconstruction as an alternate dimer-row model.

Predicted STM images match recent experimental data.

Confirmed excess Si coverage of 1/3 in the model.

Abstract

By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst several proposed in the literature. This is an alternate dimer-row model, with an excess Si coverage of 1/3, yielding STM images in good accord with recent measurements [F.Semond et al. Phys. Rev. Lett. 77, 2013 (1996)].