Antonino La Magna

A phase-field approach to the simulation of the excimer laser annealing process in Si

We present a phase-field methodology applied to the simulation of dopant redistribution in Si during an excimer laser annealing process. The kinetic model derived in the framework of the Ginsburg–Landau thermodynamic formalism is made up of three coupled equations that rule the concurrent evolution of the thermal, phase, and impurity fields. The model was solved numerically by considering, as the initial conditions, the generic material modification due to an ion implant process, i.e., the implanted impurity profile in a SiO2/a–Si/c–Si stack. The model is parametrized for the cases of As and B doping, considering the thermal properties of the materials in the stack and the impurity-dependent diffusivity in the solid, liquid, and interfacial regions (the latter is characterized by a finite dimension). Simulated profiles are compared with the experimental results that have been obtained by secondary ion mass spectrometry and spreading resistance profiling. These comparisons demonstrate the reliability of th...

Delaminated Graphene at Silicon Carbide Facets: Atomic Scale Imaging and Spectroscopy

Atomic-resolution structural and spectroscopic characterization techniques (scanning transmission electron microscopy and electron energy loss spectroscopy) are combined with nanoscale electrical measurements (conductive atomic force microscopy) to study at the atomic scale the properties of graphene grown epitaxially through the controlled graphitization of a hexagonal SiC(0001) substrate by high temperature annealing. This growth technique is known to result in a pronounced electron-doping (∼10(13) cm(-2)) of graphene, which is thought to originate from an interface carbon buffer layer strongly bound to the substrate. The scanning transmission electron microscopy analysis, carried out at an energy below the knock-on threshold for carbon to ensure no damage is imparted to the film by the electron beam, demonstrates that the buffer layer present on the planar SiC(0001) face delaminates from it on the (112n) facets of SiC surface steps. In addition, electron energy loss spectroscopy reveals that the delaminated layer has a similar electronic configuration to purely sp2-hybridized graphene. These observations are used to explain the local increase of the graphene sheet resistance measured around the surface steps by conductive atomic force microscopy, which we suggest is due to significantly lower substrate-induced doping and a resonant scattering mechanism at the step regions. A first-principles-calibrated theoretical model is proposed to explain the structural instability of the buffer layer on the SiC facets and the resulting delamination.

Similar Structural Dynamics for the Degradation of CH3 NH3 PbI3 in Air and in Vacuum.

We investigate the degradation path of MAPbI3 (MA=methylammonium) films over flat TiO2 substrates at room temperature by means of X-ray diffraction, spectroscopic ellipsometry, X-ray photoelectron spectroscopy, and high-resolution transmission electron microscopy. The degradation dynamics is found to be similar in air and under vacuum conditions, which leads to the conclusion that the occurrence of intrinsic thermodynamic mechanisms is not necessarily linked to humidity. The process has an early stage, which drives the starting tetragonal lattice in the direction of a cubic atomic arrangement. This early stage is followed by a phase change towards PbI2 . We describe how this degradation product is structurally coupled with the original MAPbI3 lattice through the orientation of its constituent PbI6 octahedra. Our results suggest a slight octahedral rearrangement after volatilization of HI+CH3 NH2 or MAI, with a relatively low energy cost. Our experiments also clarify why reducing the interfaces and internal defects in the perovskite lattice enhances the stability of the material.

Phonon driven nonlinear electrical behavior in molecular devices.

Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the systems quantum state irrespective of the electron and phonon energy scales. Nonlinear electrical features emerge from the calculated current-voltage characteristics. The quantum corrections with respect to the adiabatic limit characterize the transport scenario, and the polaronic reduction of the effective device-lead coupling plays a fundamental role in the unusual electrical features.

A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.

Depth distribution of B implanted in Si after excimer laser irradiation

Liquid phase epitaxial regrowth following laser melting significantly modifies the concentration of point defects in Si, such that peculiar depth distribution of subsequently implanted B arises. At room temperature, a large fraction of B atoms, ∼15%, implanted in laser preirradiated Si, migrate up to the original melt depth. During high temperature annealing, the nonequilibrium diffusion of B is reduced to ∼25% of that measured in unirradiated Si. Both these phenomena are conclusively attributed to an excess of vacancies, induced in the lattice during solidification and to their interaction with impurities and dopant.

Material modifications induced by laser annealing in two-dimensional structures

The effects of the laser irradiation on metal-oxide-semiconductor structures are investigated by means of a phase-field methodology. We numerically solved the model equations in one- and two-dimensional structures also containing SiO2/amorphous-Si/crystalline-Si stacks. The simulated laser annealing processes are discussed in detail, pointing out the influence of the geometrical constraints on the irradiation effects in the samples. The simulation results are compared with the experimental two-dimensional delineation of dopant profiles. These comparisons show the importance of the joint theoretical and experimental investigations in order to fully understand the phenomena occurring in submicron sized laser irradiated structures.

Spontaneous bidirectional ordering of CH3NH3(+) in lead iodide perovskites at room temperature: The origins of the tetragonal phase.

CH3NH3PbI3 is a hybrid organic-inorganic material with a perovskite structure and a temperature-dependent polymorphism whose origins are still unclear. Here we perform ab initio molecular dynamics simulations in order to investigate the structural properties and atom dynamics of CH3NH3PbI3 at room temperature. Starting from different initial configurations, we find that a single-crystalline system undergoes a spontaneous ordering process which brings the ions to alternately point towards the center of two out of the six faces of the cubic framework, i.e. towards the 〈100〉 and 〈010〉 directions. This bidirectional ordering gives rise to a preferential distortion of the inorganic lattice on the a-b plane, shaping the observed tetragonal symmetry of the system. The process requires tens of picoseconds for CH3NH3PbI3 supercells with just eight ions.

Role of light scattering in excimer laser annealing of Si

We have studied, by means of simulations and experiments, the interaction between the electromagnetic field, generated by excimer laser, and Si device. This study strictly refers to laser annealing process, recently attracting a broad interest as an alternative thermal treatment. Our numerical methodology is based on coupling the simulation of the electromagnetic field, for the calculation of the heat source distribution, and the simulations of the thermal, phase, and impurity fields. Simulations of laser irradiation in metal-oxide-semiconductor transistor structures are discussed and compared to the corresponding experimental analysis. Our results are useful to understand problematics and perspectives of the laser annealing application in the fabrication of scaled devices.

Factors Affecting Profile Evolution in Plasma Etching of SiO2 Modeling and Experimental Verification

We present a complete modeling methodology applied to the simulation of the dry-etching process of SiO 2 substrates. We formulated and implemented in a profile evolution solver a surface model for the erosion of SiO 2 as consequence of the exposure to fluorocarbon plasmas. The model takes into account the concurrent ion-enhanced chemical etching of the adsorbed film and the deposition of an inhibitor film. Expressions for ion, neutral, and polymer fluxes and for the erosion yields are evaluated as global variables with respect to the profile itself. Therefore, the etch rate is calculated consistently at each profile point P and it is used as speed law F(P) in the profile solver algorithm. The model features are discussed in detail considering the effects of the variations of the physical and geometrical conditions on the overall profile evolution. The simulation results are compared with experimental etching processes we performed using a dual-frequency diode reactor etcher. In order to make our code a useful tool for the etching process development, the model parameters are related to the real machine parameters. Comparisons between simulations and scanning electron microscopy analysis of the etched profiles demonstrate the reliability of the approach.