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Register a new userPhase-field-crystal modeling of the (2x1)-(1x1) phase-transitions of Si(001) and Ge(001) surfaces
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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$1 reconstructed surface phases.
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The practical difficulties to use graphene in microelectronics and optoelectronics is that the available methods to grow graphene are not easily integrated in the mainstream technologies. A growth method that could overcome at least some of these problems is chemical vapour deposition (CVD) of graphene directly on semiconducting (Si or Ge) substrates. Here we report on the comparison of the CVD and molecular beam epitaxy (MBE) growth of graphene on the technologically relevant Ge(001)/Si(001) substrate from ethene (C$_2$H$_4$) precursor and describe the physical properties of the films as well as we discuss the surface reaction and diffusion processes that may be responsible for the observed behavior. Using nano angle resolved photoemission (nanoARPES) complemented by transport studies and Raman spectroscopy, we report the direct observation of massless Dirac particles in monolayer graphene, providing a comprehensive mapping of their low-hole doped Dirac electron bands. The micrometric graphene flakes are oriented along two predominant directions rotated by $30^circ$ with respect to each other. The growth mode is attributed to the mechanism when small graphene molecules nucleate on the Ge(001) surface and it is found that hydrogen plays a significant role in this process.
Coarse-grained modeling of dynamics on vicinal surfaces concentrates on the diffusion of adatoms on terraces with boundary conditions at sharp steps, as first studied by Burton, Cabrera and Frank (BCF). Recent electromigration experiments on vicinal Si surfaces suggest the need for more general boundary conditions in a BCF approach. We study a discrete 1D hopping model that takes into account asymmetry in the hopping rates in the region around a step and the finite probability of incorporation into the solid at the step site. By expanding the continuous concentration field in a Taylor series evaluated at discrete sites near the step, we relate the kinetic coefficients and permeability rate in general sharp step models to the physically suggestive parameters of the hopping models. In particular we find that both the kinetic coefficients and permeability rate can be negative when diffusion is faster near the step than on terraces. These ideas are used to provide an understanding of recent electromigration experiment on Si(001) surfaces where step bunching is induced by an electric field directed at various angles to the steps.
Dimer vacancy (DV) defect complexes in the Si(001)2x1 surface were investigated using high-resolution scanning tunneling microscopy and first principles calculations. We find that under low bias filled-state tunneling conditions, isolated split-off dimers in these defect complexes are imaged as pairs of protrusions while the surrounding Si surface dimers appear as the usual bean-shaped protrusions. We attribute this to the formation of pi-bonds between the two atoms of the split-off dimer and second layer atoms, and present charge density plots to support this assignment. We observe a local brightness enhancement due to strain for different DV complexes and provide the first experimental confirmation of an earlier prediction that the 1+2-DV induces less surface strain than other DV complexes. Finally, we present a previously unreported triangular shaped split-off dimer defect complex that exists at SB-type step edges, and propose a structure for this defect involving a bound Si monomer.
The initial stages of growth of Ge and Si on the Ge(001) surface are studied and compared to growth on the Si(001) surface. Metastable rows of diluted ad-dimers exist on both surfaces as intermediate stages of epitaxial growth. Unexpectedly, for Ge(001) these rows are found exclusively in the <310> directions, whereas on Si(001) the preferred direction is <110>. This qualitative difference between Si and Ge surfaces reflects the subtle difference in the chemistry of these two elements, which has direct consequences for epitaxial growth on these surfaces.
We propose a natural two-speed model for the phase dynamics of Si(111) 7$times$7 phase transition to high temperature unreconstructed phase. We formulate the phase dynamics by using phase-field method and adaptive mesh refinement. Our simulated results show that a 7$times$7 island decays with its shape kept unchanged, and its area decay rate is shown to be a constant increasing with its initial area. LEEM experiments concerned are explained, which confirms that the dimer chains and corner holes are broken first in the transition, and then the stacking fault is remedied slowly. This phase-field method is a reliable approach to phase dynamics of surface phase transitions.
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