Using the ab initio} molecular dynamics approach we have studied the initial stages of silicon growth on a vicinal Si(001) surface. We find that for this surface the equilibrium structure is a double-layer stepped surface with atoms rebonded to the upper surface. The rebonding energy is approximately 0.7 eV/bond, which is about half the dimer formation energy (1.6 eV/bond). We then studied the growth process dynamically. This involved a sequence of bond breaking and bond forming which generates a new rebonded step edge. From the results of our simulation we suggest that this double-stepped Si(001) surface is most suitable for good quality layer growth.
By: Young Hee Lee (Jeonbuk Nat'l. Univ., Korea), Eunja Kim (Jeonbuk Nat'l. Univ., Korea) and Michel Parrinello
Published in: RZ2558 in 1994
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