Theoretical study of the structural properties of SiC(001)—Si-terminated surface and the formation of its STM images

Abstract

We present theoretical study of structural and electronic properties of SiC(001)-p(2 × 1)-Si-terminated surface and the formation of its STM images. Ab initio calculations independently performed with the use of plane-wave and local-orbital basis have shown that the structure of this surface is built up by long symmetric silicon dimers, which agrees with the results of previous ab initio studies done by other authors. STM simulations show that the variation of the tunneling current along substrate surface very well reproduces the localization properties of occupied and unoccupied surface states (π, π*). We have found that the tensile stress applied along dimers axis causes the buckling of surface dimers and transfer of the charge between dimers atoms. This result suggests that the buckling of silicon surface dimers observed in LEED measurements might be caused by external stress.