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- 1. J. Appl. Phys. 102, 013530 (2007) , “Fluorine-vacancy complexes in Si-SiGe-Si structures”, D. A. Abdulmalik, P. G. Coleman, H. A. W. El Mubarek, and P. AshburnFluorine-vacancy (FV) complexes have been directly observed in the Si0.94Ge0.06 layer in a Si-SiGe-Si structure, using variable-energy positron annihilation spectroscopy (VEPAS). These complexes are linked to the significant reduction of boron diffusion in the SiGe layer via... (Read more)
- 2. Phys. Rev. B 75, 115418 (2007) , “Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study”, Oleg V. Yazyev, Ivano Tavernelli, Ursula Rothlisberger, and Lothar HelmUnderstanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the nonequilibrium processes of radiation damage in... (Read more)
- 3. Phys. Rev. B 75, 045211 (2007) , “Ab initio supercell calculations on aluminum-related defects in SiC”, A. Gali, T. Hornos, N. T. Son, E. Janzén, and W. J. ChoykeAb initio supercell calculations of the binding energies predict complex formation between aluminum and carbon interstitials in SiC. In high-energy implanted SiC aluminum acceptor can form very stable complexes with two carbon interstitials. We also show that carbon vacancy can be attached to... (Read more)
- 4. Appl. Phys. Lett. 88, 253504 (2006) , “Single silicon vacancy-oxygen complex defect and variable retention time phenomenon in dynamic random access memories”, T. Umeda, K. Okonogi, K. Ohyu, S. Tsukada, K. Hamada, S. Fujieda, and Y. MochizukiThe variable retention time phenomenon has recently been highlighted as an important issue in dynamic random access memory (DRAM) technology. Based on electrically detected magnetic resonance and simulation studies, we suggest that a single Si vacancy-oxygen complex defect is responsible for this... (Read more)
- 5. 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)
- 6. Phys. Rev. B 74, 235201 (2006) , “Annealing of multivacancy defects in 4H-SiC”, W. E. Carlos, N. Y. Garces, E. R. Glaser, and M. A. FantonThe annealing behavior of defects observed in electron paramagnetic resonance (EPR) and photoluminescence (PL) is discussed. We consider the divacancy (the P6/P7 EPR centers) and a previously unreported EPR center that we suggest is a VC-VSi-VC... (Read more)
- 7. Phys. Rev. B 73, 235213 (2006) , “Donor-vacancy complexes in Ge: Cluster and supercell calculations”, J. Coutinho, S. Öberg, V. J. B. Torres, M. Barroso, R. Jones, and P. R. BriddonWe present a comprehensive spin-density functional modeling study of the structural and electronic properties of donor-vacancy complexes (PV, AsV, SbV, and BiV) in Ge crystals. Special attention is paid to spurious results which are related to the choice of the boundary... (Read more)
- 8. Appl. Phys. Lett. 86, 143507 (2005) , “First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-k dielectrics”, N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikyow, K. Torii, K. Yamabe, K. Yamada, H. Kitajima, T. ArikadoThe atomistic effects of N atoms on the leakage current through HfO2 high-k gate dielectrics have been studied from first-principles calculations within the framework of a generalized gradient approximation (GGA). It has been found that the intrinsic effects of N atoms drastically... (Read more)
- 9. 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)
- 10. 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)
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