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- 1. Phys. Rev. B 74, 235426 (2006) , “First-principles study of electronic properties of hydrogenated graphite”, A. Allouche and Y. FerroProgressive implantation of hydrogen atoms into graphite is modeled by first-principles density functional theory. The maximum H/C ratio was found at 53%, which is in good agreement with experimental results. The hydrogen trapping energy varies from −0.7 eV at very low concentrations to a... (Read more)
- 2. Phys. Rev. B 74, 214105 (2006) , “Atomistic simulations of radiation-induced defect formation in spinels: MgAl2O4, MgGa2O4, and MgIn2O4”, D. Bacorisen, Roger Smith, B. P. Uberuaga, K. E. Sickafus, J. A. Ball, and R. W. GrimesMolecular dynamics simulations of collision cascades were performed in three spinel oxides with varying inversion, namely normal magnesium aluminate, MgAl2O4, half-inverse magnesium gallate, MgGa2O4, and inverse magnesium indate,... (Read more)
- 3. Phys. Rev. B 74, 174115 (2006) , “Modeling of damage generation mechanisms in silicon at energies below the displacement threshold”, Iván Santos, Luis A. Marqués, and Lourdes PelazWe have used molecular dynamics simulation techniques to study the generation of damage in Si within the low-energy deposition regime. We have demonstrated that energy transfers below the displacement threshold can produce a significant amount of damage, usually neglected in traditional radiation... (Read more)
- 4. Phys. Rev. B 72, 045219 (2005) , “Fluorine in Si: Native-defect complexes and the supression of impurity diffusion”, Giorgia M. Lopez, Vincenzo Fiorentini, Giuliana Impellizzeri, Salvatore Mirabella, Enrico NapolitaniThe transient enhanced diffusion of acceptor impurities severely affects the realization of ultrahigh doping regions in miniaturized Si-based devices. Fluorine codoping has been found to suppress this transient diffusion, but the mechanism underlying this effect is not understood. It has been proposed that fluorine-impurity or fluorine–native-defect interactions may be responsible. Here we clarify this mechanism combining first-principles theoretical studies of fluorine in Si and purposely designed experiments on Si structures containing boron and fluorine. The central interaction mechanism is the preferential binding of fluorine to Si-vacancy dangling bonds and the consequent formation of vacancy-fluorine complexes. The latter effectively act as traps for the excess self-interstitials that would normally cause boron transient enhanced diffusion. Instead, fluorine-boron interactions are marginal and do not play any significant role. Our results are also consistent with other observations such as native-defect trapping and bubble formation. (Read more)
- 5. Phys. Rev. Lett. 93, 245901 (2004) , “Ab Initio Calculations to Model Anomalous Fluorine Behavior”, Milan Diebel, Scott T. Dunhammplanted fluorine is observed to behave unusually in silicon, manifesting apparent uphill diffusion and reducing diffusion and enhancing activation of boron. In order to investigate fluorine behavior, we calculate the energy of fluorine defect structures in the framework of density functional theory. In addition to identifying the ground-state configuration and diffusion migration barrier of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found (FnVm). The decoration of vacancies and dangling silicon bonds by fluorine suggests that fluorine accumulates in vacancy-rich regions, which explains the fluorine redistribution behavior reported experimentally. (Read more)
- 6. J. Appl. Phys. 91, 8919-8941 (2002) , “Transient Enhanced Diffusion of Boron in Si”, S. C. Jain, W. Schoenmaker, R. Lindsay, P. A. Stolk, S. Decoutere, M. Willander, H. E. Maes.On annealing a boron implanted Si sample at ~800 °C, boron in the tail of the implanted profile diffuses very fast, faster than the normal thermal diffusion by a factor 100 or more. After annealing for a sufficiently long time, the enhanced diffusion saturates. The enhanced diffusion is... (Read more)
- 7. Phys. Rev. B 66, 024106 (2002) , “Cascade overlap and amorphization in 3C-SiC: Defect accumulation, topological features, and disordering”, F. Gao and W. J. WeberMolecular dynamics (MD) simulations with a modified Tersoff potential have been used to investigate cascade overlap, damage accumulation, and amorphization processes in 3C-SiC over dose levels comparable to experimental conditions. A large number of 10 keV displacement cascades were randomly... (Read more)
- 8. J. Appl. Phys. 89, 5997-6001 (2001) , “Oxygen Recoil Implant from SiO2 Layers into Single-Crystalline Silicon”, G. Wang, Y. Chen, D. Li, S. Oak, G. Srivastav, S. Banerjee, A. Tasch, P. Merrill, R. Bleiler.It is important to understand the distribution of recoil-implanted atoms and the impact on device performance when ion implantation is performed at a high dose through surface materials into single crystalline silicon. For example, in ultralarge scale integration impurity ions are often implanted... (Read more)
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Updated at 2010-07-20 16:50:39
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