Modeling the interaction of light with photonic structures by direct numerical solution of Maxwell's equations

The present work analyzes and describes a method for the direct numerical solution of the Maxwell's equations of classical electromagnetism. This is the FDTD (Finite-Difference Time-Domain) method, along with its implementation in an "in-house" computing code for large parallelized simulations. Both are then applied to the modelization of photonic and plasmonic structures interacting with light. These systems are often too complex, either geometrically and materially, in order to be mathematically tractable and an exact analytic solution in closed form, or as a series expansion, cannot be obtained. The only way to gain insight on their physical behavior is thus to try to get a numerical approximated, although convergent, solution. This is a current trend in modern physics because, apart from perturbative methods and asymptotic analysis, which represent, where applicable, the typical instruments to deal with complex physico-mathematical problems, the only general way to approach such problems is based on the direct approximated numerical solution of the governing equations. Today this last choice is made possible through the enormous and widespread computational capabilities offered by modern computers, in particular High Performance Computing (HPC) done using parallel machines with a large number of CPUs working concurrently. Computer simulations are now a sort of virtual laboratories, which can be rapidly and costless setup to investigate various physical phenomena. Thus computational physics has become a sort of third way between the experimental and theoretical branches. The plasmonics application of the present work concerns the scattering and absorption analysis from single and arrayed metal nanoparticles, when surface plasmons are excited by an impinging beam of light, to study the radiation distribution inside a silicon substrate behind them. This has potential applications in improving the eciency of photovoltaic cells. The photonics application of the present work concerns the analysis of the optical reflectance and transmittance properties of an opal crystal. This is a regular and ordered lattice of macroscopic particles which can stops light propagation in certain wavelenght bands, and whose study has potential applications in the realization of low threshold laser, optical waveguides and sensors. For these latters, in fact, the crystal response is tuned to its structure parameters and symmetry and varies by varying them. The present work about the FDTD method represents an enhacement of a previous one made for my MSc Degree Thesis in Physics, which has also now geared toward the visible and neighboring parts of the electromagnetic spectrum. It is organized in the following fashion. Part I provides an exposition of the basic concepts of electromagnetism which constitute the minimum, although partial, theoretical background useful to formulate the physics of the systems here analyzed or to be analyzed in possible further developments of the work. It summarizes Maxwell's equations in matter and the time domain description of temporally dispersive media. It addresses also the plane wave representation of an electromagnetic field distribution, mainly the far field one. The Kirchhoff formula is described and deduced, to calculate the angular radiation distribution around a scatterer. Gaussian beams in the paraxial approximation are also slightly treated, along with their focalization by means of an approximated diraction formula useful for their numericall FDTD representation. Finally, a thorough description of planarly multilayered media is included, which can play an important ancillary role in the homogenization procedure of a photonic crystal, as described in Part III, but also in other optical analyses. Part II properly concerns the FDTD numerical method description and implementation. Various aspects of the method are treated which globally contribute to a working and robust overall algorithm. Particular emphasis is given to those arguments representing an enhancement of previous work.These are: the analysis from existing literature of a new class of absorbing boundary conditions, the so called Convolutional-Perfectly Matched Layer, and their implementation; the analysis from existing literature and implementation of the Auxiliary Differential Equation Method for the inclusion of frequency dependent electric permittivity media, according to various and general polarization models; the description and implementation of a "plane wave injector" for representing impinging beam of lights propagating in an arbitrary direction, and which can be used to represent, by superposition, focalized beams; the parallelization of the FDTD numerical method by means of the Message Passing Interface (MPI) which, by using the here proposed, suitable, user dened MPI data structures, results in a robust and scalable code, running on massively parallel High Performance Computing Machines like the IBM/BlueGeneQ with a core number of order 2X10^5. Finally, Part III gives the details of the specific plasmonics and photonics applications made with the "in-house" developed FDTD algorithm, to demonstrate its effectiveness. After Chapter 10, devoted to the validation of the FDTD code implementation against a known solution, Chapter 11 is about plasmonics, with the analytical and numerical study of single and arrayed metal nanoparticles of different shapes and sizes, when surface plasmon are excited on them by a light beam. The presence of a passivating embedding silica layer and a silicon substrate are also included. The next Chapter 12 is about the FDTD modelization of a face-cubic centered (FCC) opal photonic crystal sample, with a comparison between the numerical and experimental transmittance/reflectance behavior. An homogenization procedure is suggested of the lattice discontinuous crystal structure, by means of an averaging procedure and a planarly multilayered media analysis, through which better understand the reflecting characteristic of the crystal sample. Finally, a procedure for the numerical reconstruction of the crystal dispersion banded omega-k curve inside the first Brillouin zone is proposed. Three Appendices providing details about specific arguments dealt with during the exposition conclude the work.