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Model-potential study of (2n+1) × (2n+1) reconstructions on the Si(111) surface

1989; American Physical Society; Volume: 40; Issue: 2 Linguagem: Inglês

10.1103/physrevb.40.1319

1095-3795

K. E. Khor, S. Das Sarma,

Semiconductor materials and devices

We study the 7\ifmmode\times\else\texttimes\fi{}7 reconstruction problem on the Si(111) surface using a recently proposed empirical potential. Results are in good agreement with experiment and ab initio total-energy calculations. There are indications that adatoms play more than an incidental role; they are actually needed to stabilize the 7\ifmmode\times\else\texttimes\fi{}7 dimer--adatom--stacking-fault (DAS) surface. We discuss an adatom--to--rest-atom charge-transfer mechanism for doing this.