The electronic, geometric and energetic properties of quasi 1D wires formed by dangling-bonds on Si(100)-H(2 x 1) were evaluated. The calculations were performed with density functional theory. Infinite wires were found to be insulating and Peierls distorted, however finite wires developed localized electronic states that could be of great use for atomic scale devices. The ground state solution of finite wires did not correspond to a geometrical distortion but rather to an antiferromagnetic ordering. For the stability of wires, the presence of abundant H atoms in nearby Si atoms could be a problem. The energy barriers for intradimer and intra-row diffusion were evaluated; finding all of them to be about 1eV or larger, even in the case where a H impurity was already sitting on the wire. These results were encouraging for using dangling-bond wires in future devices.

Energetics and Stability of Dangling-Bond Silicon Wires on H Passivated Si(100). R.Robles, M.Kepenekian, S.Monturet, C.Joachim, N.Lorente: Journal of Physics - Condensed Matter, 2012, 24[44], 445004