Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.

Electrical and optical properties of ion implanted SOI-based photonic crystals

We investigate the electrical properties of Silicon-on-Insulator photonic crystals as a function of doping level and air filling factor. A very interesting trade-off between conductivity and optical losses in L3 cavities is also found. © 2011 IEEE.

Subbandgap photoluminescence of Si photonic crystal nanocavity at room temperature

Using a photonic crystal cavity and a hydrogen plasma treatment, we enhance the photoluminescence (PL) from optically active defects in silicon by a factor of 3000 compared to the as-bought material at room temperature. © 2011 IEEE.

Light generation in silicon photonic crystal cavities

Far-field optimized photonic crystal nanocavities are used to strongly increase light generation from crystalline silicon. Low-power continuous-wave harmonic generation as well as efficient room temperature light-emission from optically-active defects are demonstrated in these devices. © 2011 IEEE.

Er3+ excitation and up-conversion processes in y 2-xErxSi2O7 films for planar optical amplifiers

Structural and optical properties of Y2-xErxSi 2O7 thin films have been studied. For higher Er content mechanisms related to Er-Er interactions increase optical efficiency. Moreover the influence of up-conversion has been estimated. ©2009 IEEE.

Plasmonic nanotips for on-chip focusing of light

We investigate numerically and experimentally the on-chip nanoscale focusing of surface plasmon polaritons (SPPs) in metallic nanotip coupled to the silicon waveguide. Strong field enhancement is observed at the apex of the tip. © 2011 IEEE.

Locally-oxidized silicon surface-plasmon Schottky detector for telecom wavelengths

We demonstrate an integrated on-chip locally-oxidized silicon surface-plasmon Schottky detector for telecom wavelengths based on the internal photoemission process. Theoretical model and experimental results will be presented and discussed. © 2011 IEEE.