A FIB induced boiling mechanism for rapid nanopore formation.

Focused ion beam (FIB) technology is widely used to fabricate nanopores in solid-state membranes. These nanopores have desirable thermomechanical properties for applications such as high-throughput DNA sequencing. Using large scale molecular dynamics simulations of the FIB nanopore formation process, we show that there is a threshold ion delivery rate above which the mechanism underlying nanopore formation changes. At low rates nanopore formation is slow, with the rate proportional to the ion flux and therefore limited by the sputter rate of the target material. However, at higher fluxes nanopores form via a thermally dominated process, consistent with an explosive boiling mechanism. In this case, mass is rapidly rearranged via bubble growth and coalescence, much more quickly than would occur during sputtering. This mechanism has the potential to greatly speed up nanopore formation.

Enhanced quantum confinement due to nonuniform composition in alloy quantum dots.

Strain and nanoscale variations in composition can significantly alter the electronic and optical properties of self-assembled alloy quantum systems. Using a combination of finite element and first-principles methods, we have developed an efficient and accurate technique to study the influence of strain and composition on the quantum confinement behavior in alloy quantum dots. Interestingly, we find that a nonuniform distribution of alloy components can lead to an enhanced confinement potential that allows a large quantum dot to behave electronically in a manner similar to a much smaller dot. The approach presented here provides a general means to quantitatively predict the influence of strain and composition variations on the performance characteristics of various small-scale alloy systems.

A multiscale crater function model for ion-induced pattern formation in silicon.

The ion-induced formation of nanometer-scale ripples on semiconductors, long known as the sputter erosion surface instability, is explained using a coupled atomistic-continuum framework. Molecular dynamics simulations of individual medium energy ion impacts on an amorphous silicon target show that the average effect of an incident ion is to leave an ångström-scale crater-like impression on the surface, complete with a crater rim. The summation of many such impacts on a micron-scale surface, combined with the smoothing effect of surface diffusion, leads to the formation of surface ripples aligned perpendicular to the projected ion beam direction. The same numerical approach can be used to evaluate the standard analytical model for this process, known as the Bradley-Harper model. Both Bradley-Harper surface evolution and the atomistically determined crater function surface evolution are computed over time under conditions similar to those for known experimental data. The results show that the surface mass rearrangement associated with the finite atomistic crater rims explains a key experimental observation, ripple amplitude saturation, which cannot be accurately explained using the Bradley-Harper model or any other known numerical or analytical model for the sputter erosion surface instability.

Approximate optical cloaking in an axisymmetric silicon photonic crystal structure.

Axisymmetric photonic crystal structures may be designed to possess interesting optical properties, particularly when the photonic band structure of the material is highly anisotropic. We use finite element calculations to demonstrate an approximate electromagnetic cloaking effect imparted by a structure consisting of concentric silicon photonic crystal layers. The results show that it is possible to bend light around an object by simply using anisotropy. The calculations show that the cloaking mechanism is fundamentally different from Pendry's approach. This design may work as a practical solution for optical cloaking.

Geometry projection method for optimizing photonic nanostructures.

A geometry projection method for the design of photonic nanostructures is demonstrated and compared with a topology optimization method. By using a higher-dimensional surface to delineate the material interfaces, the projection method restricts the regions of intermediate dielectric properties to a narrow user-defined band and gives some implicit control over feature size. Topology optimization addresses these issues by using a penalization to avoid areas of intermediate dielectric and a filter to obtain implicit control over feature size. The directional emission from a photonic crystal waveguide termination is improved by both methods by generating a series of irregularly shaped dielectric posts. Results are presented, and the relative merits of each method are discussed.

Transformation of hydrogel-based inverse opal photonic sensors from FCC to L1(1) during swelling.

The structural evolution of Bragg diffracting inverse opal hydrogel sensors during swelling is directly observed by two-photon laser scanning fluorescence microscopy and compared to predictions from finite element analysis. A fluorescently labeled pH-sensitive hydrogel is UV-polymerized in a dried polystyrene colloidal crystal template, which is etched to yield an inverse opal. Fluorescence imaging of the hydrogel at different pH values reveals an inhomogeneous deformation of the FCC array of aqueous pores. The pores elongate along the sample normal direction and collapse along the sample parallel directions, consistent with the Bragg response, which indicates a 1-D increase in the interlayer distance. Interconnects between the pores serve as anchor points during hydrogel expansion into the pores. Pinning of the hydrogel to the substrate causes a change of the hydrogel lattice symmetry during deformation, from FCC (ABC stacking) to L1(1) (ABCA'B'C' stacking). Reconstructed cross-sections confirm that a 1-D increase in the interlayer distance along the substrate normal direction is responsible for the diffraction response of an inverse opal hydrogel sensor. Comparison with predictions from finite element analysis shows qualitative agreement, although the experimental mesostructure is significantly more deformed than the calculated data, due to buckling in the experimental system that is not captured by the model.

Random-walk statistics in moment-based O(N) tight binding and applications in carbon nanotubes.

A computational framework for a moment-based O(N) tight-binding atomistic method is presented, analyzed, and applied to the problem of electronic properties of deformed carbon nanotubes, where N is the number of atoms in the system. The moment-based approach is based on the maximum entropy and kernel polynomial methods for constructing the electronic density of states from local statistical information about the environment around individual atoms. Random-walk statistics are formally presented as the basis for several methods to collect the moments of the density of states in a computationally efficient manner. The computational complexity and accuracy of these methods are systematically analyzed. Using these methods for the problem of deformed carbon nanotubes, it is shown that the computational cost for some cases, per atom, scales as efficiently as O(M log M), where M is the desired number of moments in the expansion of the density of states. These methods are compared to other methods such as direct diagonalization and a Green's function approach.