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Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline and the oxide is amorphous, the interface is essentially perfect, with an extremely low density of dangling bonds or other electrically active defects. With the continual decrease of device size, the nanoscale structure of the silicon/oxide interface becomes more and more important. Yet despite its essential role, the atomic structure of this interface is still unclear. Using a novel Monte Carlo approach, we identify low-energy structures for the interface. The optimal structure found consists of Si-O-Si bridges ordered in a stripe pattern, with very low energy. This structure explains several puzzling experimental observations.
We analyze the valley composition of one electron bound to a shallow donor close to a Si/barrier interface as a function of an applied electric field. A full six-valley effective mass model Hamiltonian is adopted. For low fields, the electron ground
We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent article by some of the authors [G. Roman-Perez et al., Phys. Rev. Lett. 1
Boundary conditions for the solid-liquid interface of the solidifying pure melt have been derived. In the derivation the model of Gibbs interface is used. The boundary conditions include both the state quantities of bulk phases are taken at the inter
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating and Peierl
We propose a two-dimensional phase-field-crystal model for the (2$times$1)-(1$times$1) phase transitions of Si(001) and Ge(001) surfaces. The dimerization in the 2$times$1 phase is described with a phase-field-crystal variable which is determined by