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Register a new userStructure and energetics of the Si-SiO_2 interface
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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.
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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 state is essentially confined at the donor. At high fields the ground state is such that the electron is drawn to the interface, leaving the donor practically ionized. Valley splitting at the interface occurs due to the valley-orbit coupling, V_vo^I = |V_vo^I| e^{i theta}. At intermediate electric fields, close to a characteristic shuttling field, the electron states may constitute hybridized states with valley compositions different from the donor and the interface ground states. The full spectrum of energy levels shows crossings and anti-crossings as the field varies. The degree of level repulsion, thus the width of the anti-crossing gap, depends on the relative valley compositions, which vary with |V_vo^I|, theta and the interface-donor distance. We focus on the valley configurations of the states involved in the donor-interface tunneling process, given by the anti-crossing of the three lowest eigenstates. A sequence of two anti-crossings takes place and the complex phase theta affects the symmetries of the eigenstates and level anti-crossing gaps. We discuss the implications of our results on the practical manipulation of donor electrons in Si nanostructures.
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. 105, 145901 (2010)] in that we show additional results of the energy landscape of H_2 and CH_4 in the various cages of the host material, as well as further results for energy barriers for all possible diffusion paths of H_2 and CH_4 through the water framework. We also report structural data of the low-pressure phase SI and the higher-pressure phases SII and SH.
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 interface and the quantities characterizing interfacial surface such as the surface temperature and the surface heat flux. Introduction of the surface temperature as an independent variable allows us to describe the scattering energy at the interface. For the steady-state motion of the planar interface the expression for the temperature discontinuity across the phase boundary has been obtained. Effect of Kapitza resistance on the interface velocity is considered. It is shown that heat resistance leads to non-linearity in solidification kinetics, namely, in velocity-undercooling relationship. The conditions of the steady--state motion of the planar interface has been found.
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 Peierls distorted, however finite wires develop localized electronic states that can be of great use for molecular-based devices. The ground state solution of finite wires does 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 can be a problem. We have evaluated the energy barriers for intradimer and intrarow diffusion finding all of them about 1 eV or larger, even in the case where a H impurity is already sitting on the wire. These results are encouraging for using dangling-bond wires in future devices.
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 solving an evolution equation derived from the free energy. Simulated periodic arrays of dimerization variable is consistent with scanning-tunnelling-microscopy images of the two dimerized surfaces. Calculated temperature dependence of the dimerization parameter indicates that normal dimers and broken ones coexist between the temperatures describing the charactristic temperature width of the phase-transition, $T_L$ and $T_H$, and a first-order phase transition takes place at a temperature between them. The dimerization over the whole temperature is determined. These results are in agreement with experiment. This phase-field-crystal approach is applicable to phase-transitions of other reconstructed surface phases, especially semiconductor $ntimes$1 reconstructed surface phases.
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