COMPARISON OF MILLISECOND ANNEALING OF B IMPLANTS AND ISOTHERMAL ANNEALING FOR TIMES OF A FEW SECONDS.

The annealing behaviour of B implants in the millisecond time regime using a combination of swept line beam and background heating is compared with isothermal annealing with heating cycles of a few seconds. Carrier concentration profiles show that under annealing conditions which restrict diffusion, millisecond processing gives higher activation of B implants than isothermal heating. Transmission electron microscopy shows that millisecond annealing also results in a lower defect density.

Fluorine redistribution and incorporation during solid phase epitaxy of preamorphized Si

The redistribution of fluorine during solid phase epitaxial regrowth (SPER) of preamorphized Si has been experimentally investigated, explained, and simulated, for different F concentrations and temperatures. We demonstrate, by a detailed analysis and modeling of F secondary ion mass spectrometry chemical-concentration profiles, that F segregates in amorphous Si during SPER by splitting in three possible states: (i) a diffusive one that migrates in amorphous Si; (ii) an interface segregated state evidenced by the presence of a F accumulation peak at the amorphous-crystal interface; (iii) a clustered F state. The interplay among these states and their roles in the F incorporation into crystalline Si are fully described. It is shown that diffusive F migrates by a trap limited diffusion mechanism and also interacts with the advancing interface by a sticking-release dynamics that regulates the amount of F segregated at the interface. We demonstrate that this last quantity determines the regrowth rate through an exponential law. On the other hand we show that neither the diffusive F nor the one segregated at the interface can directly incorporate into the crystal but F has to cluster in the amorphous phase before being incorporated in the crystal, in agreement with recent experimental observations. The trends of the model parameters as a function of the temperature are shown and discussed obtaining a clear energetic scheme of the F redistribution and incorporation in preamorphized Si. The above physical understanding and the model could have a strong impact on the use of F as a tool for optimizing the doping profiles in the fabrication of ultrashallow junctions. © 2010 The American Physical Society.

Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.