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- 1. Phys. Rev. B 75, 075206 (2007) , “Isotope dependence of the vibrational lifetimes of light impurities in Si from first principles”, D. West and S. K. EstreicherThe vibrational lifetimes of a range of H-related defects and interstitial O (Oi) in Si, including isotopic substitutions, are calculated from first principles as a function of temperature. The theoretical approach is explained in detail. The vibrational lifetimes of... (Read more)
- 2. J. Appl. Phys. 99, 044105 (2006) , “Passivation of oxygen vacancy states in HfO2 by nitrogen”, K. Xiong, J. Robertson, and S. J. ClarkNitrogen is known to reduce leakage currents and charge trapping in high-dielectric-constant gate oxides such as HfO2. We show that this occurs because nitrogen, substituting for oxygen atoms next to oxygen vacancy sites, repels the occupied gap states due to the neutral and positively... (Read more)
- 3. Phys. Rev. B 73, 033204 (2006) , “Electrical characterization of metastable carbon clusters in SiC: A theoretical study”, A. Gali, N. T. Son, E. JanznFirst-principles calculations carried out in 3C- and 4H-SiC show that small metastable carbon clusters can be created in irradiated SiC. The metastable carbon clusters possess occupation levels in the p-type as well as in the n-type 4H-SiC. Depending on the... (Read more)
- 4. J. Appl. Phys. 97, 053704 (2005) , “The role of nitrogen-related defects in high-k dielectric oxides: Density-functional studies”, J. L. Gavartin, A. L. Shluger, A. S. Foster, G. I. BersukerUsing ab initio density-functional total energy and molecular-dynamics simulations, we study the effects of various forms of nitrogen postdeposition anneal (PDA) on the electric properties of hafnia in the context of its application as a gate dielectric in field-effect transistors. We... (Read more)
- 5. 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)
- 6. Phys. Rev. B 70, 235211 (2004) , “Structure and vibrational spectra of carbon clusters in SiC”, Alexander Mattausch, Michel Bockstedte, and Oleg PankratovThe electronic, structural, and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C- and 4H-SiC. The defects possess sizable dissociation energies and may be formed via condensation of carbon interstitials, e.g.,... (Read more)
- 7. 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)
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Updated at 2010-07-20 16:50:39
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