Structure of Si(100)H: Dependence on the H chemical potential

Abstract

The formation energies and atomic structures of the 2×1, 1×1, and 3×1 H-terminated Si(100) surfaces were determined through first-principles total-energy calculations. The ranges of the H chemical potential (${\mathrm{\mu }}_{\mathrm{H}}$) over which these phases are stable and the equilibrium transition levels were determined. The 3×1 (monohydride + dihydride) phase is found to be stable with respect to separation into the 2×1 monohydride and 1×1 dihydride phases. A 1×1 canted-row dihydride structure is found to be lower in energy than the 1×1 symmetric dihydride structure.