Relative stability of Si surfaces: A first-principles study
نویسندگان
چکیده
Surface energies of Si(001), (110), (111), and (113) surfaces with different reconstructions are calculated systematically using first-principles total-energy method. In order to quantitatively compare their relative stability, the surface energies of different surface orientations and their respective theoretical bulk atom energies are determined simultaneously by linear fitting slab supercell total energy as a function of the atom number in the slab. Equivalent computational parameters and convergence criteria are used for all calculations. Without considering entropy contribution, the relative stability of these Si surfaces with given reconstructions is shown, in decreasing order, from (111) to (001) and (113) at low temperature, and from (001), (113), (110), to (111) at high temperature. 2005 Elsevier B.V. All rights reserved.
منابع مشابه
First - principles study of adsorption and diffusion on Ge / Si ( 001 ) - ( 2 · 8 ) and Ge / Si ( 105 ) - ( 1 · 2 ) surfaces
Using first-principles total-energy calculations, we have investigated the adsorption and diffusion of Si and Ge adatoms on Ge/ Si(001)-(2 · 8) and Ge/Si(105)-(1 · 2) surfaces. The dimer vacancy lines on Ge/Si(001)-(2 · 8) and the alternate SA and rebonded SB steps on Ge/Si(105)-(1 · 2) are found to strongly influence the adatom kinetics. On Ge/Si(001)-(2 · 8) surface, the fast diffusion path i...
متن کاملTowards quantitative understanding of formation and stability of Ge hut islands on Si(001).
We analyze Ge hut island formation on Si(001), using first-principles calculations of energies, stresses, and their strain dependence of Ge/Si(105) and Ge/Si(001) surfaces combined with continuum modeling. We give a quantitative assessment on strain stabilization of Ge(105) facets, estimate the critical size for hut nucleation or formation, and evaluate the magnitude of surface stress discontin...
متن کاملHydrogen in silicon: Fundamental properties and consequences for devices
The interactions between hydrogen and silicon are investigated based on first-principles calculations. After a comprehensive overview of various configurations attention is focused on the energetics and dissociation of Si–H bonds. An examination of the dissociation mechanism of Si–H bonds suggests an explanation for the observed difference in stability between hydrogen and deuterium at dangling...
متن کاملمحاسبه سطح مشترک (111)Pb/Si با استفاده از نظریه تابعی چگالی
Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111)...
متن کاملFirst-principles study of strain stabilization of Ge(105) facet on Si(001)
Using the first-principles total energy method, we calculate surface energies, surface stresses, and their strain dependence of the Ge-covered Si 001 and 105 surfaces. The surface energy of the Si 105 surface is shown to be higher than that of Si 001 , but it can be reduced by the Ge deposition, and becomes almost degenerate with that of the Ge/Si 001 surface for three-monolayer Ge coverage the...
متن کامل