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First-Principles Study of Silicon Nanowires with Different Surfaces

A first-principles study of silicon nanowires with different surface terminators is presented, where in the midst of the hydrogen, fluorin, and oxygen cases investigated, the O-terminated silicon nanowire is introduced into the theoretical calculation for the first time. The results show that surface modification affects the valence band significantly while it has little impact on the conduction band and that the dominant effect differs between the two crystalline types used in the calculation. In the [100] nanowire with oxygen and fluorin as the terminator, the mixing between the states reduces the hole effective mass (EM), which makes the [100] direction suitable for metal–oxide–semiconductor field effect transistors (MOSFET). In the [110] case, a large strain induces property deterioration in the oxygen-terminated nanowire, while the fluorin-terminated nanowire shows some good behavior. The close correlation between the conductive bands of the strained bulk Si and [110] nanowires verifies the calculation results.