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  • 1
    Electronic Resource
    Electronic Resource
    X-ray photoelectron spectroscopic investigation of carbon incorporation and segregation during pseudomorphic growth of Si1−yCy on Si(001) (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 80 (1996), S. 5748-5752 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: An important issue for the epitaxial growth of strained Si1−yCy alloy layers is the relation between substitutional and interstitial carbon incorporation, which is strongly influenced by the growth conditions. We use in vacuu x-ray photoelectron spectroscopy (XPS) to investigate Si1−yCy layers (y〈2 at. %) grown pseudomorphically on Si(001) with constant carbon and Si fluxes, but at different growth temperatures. The total carbon concentration measured by secondary-ion mass spectroscopy (SIMS) is constant in all the layers, but the amount of substitutionally incorporated carbon measured by x-ray diffraction (XRD) decreases with increasing growth temperature. The transformation of substitutional carbon atoms to carbon in interstitial Si-C defect complexes is indicated by a shift in the binding energy of the C 1s signal from 283.06 to 282.30 eV. The measured binding energy of the defect complexes leads to the suggestion that their chemical structure is very similar to that of silicon carbide. Angle-resolved XPS measurements clearly show that the carbon concentration increases toward the sample surface with increasing growth temperatures and this is interpreted to result from surface segregation of carbon atoms during growth. Interstitial carbon-containing defects are more mobile than substitutional carbon atoms. Therefore, they are probably involved in the supposed segregation. The energy barrier for the segregation process is estimated to be (0.25±0.02) eV. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.363569
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  • 2
    Electronic Resource
    Electronic Resource
    Substitutional versus interstitial carbon incorporation during pseudomorphic growth of Si1−yCy on Si(001) (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 80 (1996), S. 6711-6715 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Molecular beam epitaxial growth of Si1−yCy alloys pseudomorphically strained on the (2×1) reconstructed Si(001) has been investigated as a function of growth conditions. An important question concerns the relation between substitutional and interstitial carbon incorporation, which has a large impact on electrical and optical properties of these layers. We show that the interstitial-to-substitutional carbon ratio is strongly influenced by the growth conditions, such as growth temperature and Si growth rate. Both reduction in growth temperature and increase of the overall growth rate lead to an increase in the substitutional-to-interstitial carbon ratio. However, these changes in growth conditions can also cause some deterioration in crystal quality. The carbon incorporation behavior is well described by first order kinetics. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.363797
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  • 3
    Electronic Resource
    Electronic Resource
    X-ray photoelectron spectroscopic evaluation of valence band offsets for strained Si1−xGex, Si1−yCy, and Si1−x−yGexCy on Si(001) (1997)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 70 (1997), S. 2702-2704 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The crucial parameters which determine the electrical and optical behavior of a heterojunction are the valence and conduction band offsets. We demonstrate that carefully performed in situ x-ray photoelectron spectroscopic measurements allow the evaluation of valence band offsets in strained heteroepitaxial systems on Si(001). The result obtained for a Si0.75Ge0.25 alloy layer agrees very well with the known value, indicating the reliability of the used method. For Si0.977C0.023 alloy layers tensily strained on Si(001), we could not find any significant valence band offset to Si. The observed band gap narrowing is mainly dominated by a conduction band offset. Ternary strained Si0.727Ge0.25C0.023 alloy layers show the same valence band offset to Si as the appropriate binary Si0.75Ge0.25 alloy layers, that is, the valence band offset is dominated by Ge effects. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.118998
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  • 4
    Electronic Resource
    Electronic Resource
    Optimal use of the recurrence relations for the evaluation of molecular integrals over Cartesian Gaussian basis functions (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 30-36 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We consider the tree search problem for the recurrence relation that appears in the evaluation of molecular integrals over Cartesian Gaussian basis functions. A systematic way of performing tree search is shown. By applying the result of tree searching to the LRL2 method of Lindh, Ryu, and Liu (LRL) (J. Chem. Phys., 95, 5889 1991), which is an auxiliary function-based method, we obtain significant reductions of the floating point operations (FLOPS) counts in the K4 region. The resulting FLOPS counts in the K4 region are comparable up to [dd|dd] angular momentum cases to the LRL1 method of LRL, currently the method requiring least FLOPS for [dd|dd] and higher angular momentum basis functions. For [ff|ff], [gg|gg], [hh|hh], and [ii|ii] cases, the required FLOPS are 24, 40, 51, and 59%, respectively, less than the LRL1 method in the K4 region. These are the best FLOPS counts available in the literature for high angular momentum cases. Also, there will be no overhead in either the K2 or K0 region in implementing the present scheme. This should lead to more efficient codes of integral evaluations for higher angular momentum cases than any other existing codes. © 1993 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140107
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