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All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction O + H2 yields OH + H

The convergence of the barrier height for the O + H2 yields OH + H reaction is studied as a function of the size of the active space in the CASSCF calculation and the size of the basis set. The basis set employed in this study is described. The sources of the differences between the POL-CI and MRSD-CI calculations for barrier height are examined. It is observed that the barrier height is rapidly convergent with respect to the expansion of the active space. The effects of adding active orbitals on the barrier height are investigated. The barrier height estimated from corrected MRSD-CI data is 12.4 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1988

Barrier height enhancement of InP-based n-Ga(0.47)In(0.53)As Schottky-barrier diodes grown by molecular beam epitaxy

Barrier height enhancement of an InP-based p(+)n-Ga(0.47)In(0.53)As Schottky diode grown by MBE has been demonstrated for infra-red photodetector applications. A barrier height of 0.35 eV for n-Ga(0.47)In(0.53)As Schottky barrier diodes, was increased to the effective barrier height of 0.55 eV, with a p(+)-Ga(0.47)In(0.53)As surface layer of 30 nm thick. The results show a reverse leakage current density of 0.0015 A/sq cm and a junction capacitance of 0.3 pF, which are comparable to those of p-Ga(0.47)In(0.53)As Schottky-barrier diodes at a reverse bias voltage of 5 V.

Kim, J. H.↗
NASA NTRS1993

Computed barrier heights for H + CH2O yields CH3O yields CH2OH

The barrier heights (including zero-point effects) for H + CH2O yields CH3O and CH3O yields CH2OH have been computed using complete active space self consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 kcal/mol and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1993

Computed barrier heights for H + CH2O yields CH3O yields CH2OH

The barrier heights (including zero-point effects) for H + CH2O yields CH3O and CH3O yields CH2OH have been computed using complete active space self consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 kcal/mol and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1986

Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H2 yields OH + H

The convergence of the barrier height for the O + H2 yields OH + H reaction was studied as a function of the size of the active space and basis set completeness. The barrier height is rapidly convergent with respect to expansion of the active space. Addition of 2p yields 2p' correlation terms to the active space lowers the barrier to the O + H2 reaction by about 2.0 kcal/mole, but addition of 3d and other terms has little additional effect. Multireference singles and doubles contracted CI plus Davidson's correction calculations using a (5s5p3d2f1g/4s3p2d1f) basis set with a 5 sigma 2 pi active space lead to a barrier height of 12.7 kcal/mole. Including an estimate of the CI contraction error and basis set superposition error leads to 12.4 kcal/mole as the best estimate of the barrier height.

Walch, Stephen P.↗
NASA NTRS1983

An XPS study of silicon/noble metal interfaces - Bonding trends and correlations with the Schottky barrier heights

This X-ray photoemission (XPS) study demonstrates a correlation of intrinsic TM-Si chemical bond formation with Schottky barrier heights for the near-noble transition metals (TM = Ni, Pd, Pt) and their corresponding silicides (TM2Si and TMSi) on Si(100). It is found that the barrier height correlates with the strength of the TM-Si orbital interaction as well as with the charge density around the Si atom. These observations suggest a dominant role for intrinsic chemical interactions in establishing the Schottky barrier heights in these TM-Si systems.

Grunthaner, P. J.↗
NASA NTRS1984

Effect of barrier height on friction behavior of the semiconductors silicon and gallium arsenide in contact with pure metals

Friction experiments were conducted for the semiconductors silicon and gallium arsenide in contact with pure metals. Polycrystalline titanium, tantalum, nickel, palladium, and platinum were made to contact a single crystal silicon (111) surface. Indium, nickel, copper, and silver were made to contact a single crystal gallium arsenide (100) surface. Sliding was conducted both in room air and in a vacuum of 10 to the minus 9th power torr. The friction of semiconductors in contact with metals depended on a Schottky barrier height formed at the metal semiconductor interface. Metals with a higher barrier height on semiconductors gave lower friction. The effect of the barrier height on friction behavior for argon sputtered cleaned surfaces in vacuum was more specific than that for the surfaces containing films in room air. With a silicon surface sliding on titanium, many silicon particles back transferred. In contrast, a large quantity of indium transferred to the gallium arsenide surface.

Mishina, H.↗
NASA NTRS1988

Increased effective barrier heights in Schottky diodes by molecular-beam epitaxy of CoSi2 and Ga-doped Si on Si(111)

Increasing the effective Schottky-barrier height of epitaxial CoSi2/Si(111) diodes by the use of thin, highly doped Si layers in close proximity to the metal-semiconductor interface has been studied. Intrinsic Si, Si doped by coevaporation of Ga, and epitaxial CoSi2 layers have all been grown in the same molecular-beam epitaxy system. Current-voltage and photoresponse characterization yield barrier heights ranging from 0.61 eV for a sample with no p(+) layer to 0.89 eV for a sample with a 20-nm-thick p(+) layer. These results are compared to theoretical values based on a one-dimensional solution of Poisson's equation under the depletion approximation.

Fathauer, R. W.↗
NASA NTRS1984

Barrier height determination on Schottky contacts formed at the back contact-semiconductor interface of degraded solar cells

A method is described of determining an equivalent circuit for solar cells which have degraded as a result of the formation of a rectifying Schottky barrier at the back contact. An excellent fit of experimental data has been achieved using SCEPTRE with an equivalent circuit derived from the shape of the measured current voltage characteristics. One key parameter of the Schottky barrier diode, the reverse saturation current, can be used to determine the barrier potential. The barrier potential increases as the cell is stressed with 0.5 volts being a typical experimentally determined value for a degraded cell.

Misiakos, K.↗
NASA NTRS1972

Energy distribution among reaction products. V.

Discussion of three reactions, one point of theoretical interest being the predicted correlation between barrier height and barrier location. The H + Br 2 reaction having a lower activation barrier than H + Cl 2, should have an earlier barrier, and hence a greater percentage attractive energy release and higher efficiency of vibrational excitation. Information is developed concerning the effect of isotopic substitution in the pair of reactions H + Cl 2 and D + Cl 2. The 'arrested relaxation' method was used. Essentially, the method involves reacting two diffuse reagent beams in a reaction vessel with background pressure less than 0.001 torr, and with walls cooled by liquid nitrogen or liquid helium.

Anlauf, K. G.↗
NASA NTRS1974

Development and fabrication of improved Schottky power diodes, phases I and II

Reproducible methods for the fabrication of silicon Schottky diodes were developed for the metals tungsten, aluminum, conventional platinum silicide and low temperature platinum silicide. Barrier heights and barrier lowering were measured permitting the accurate prediction of ideal forward and reverse diode performance. Processing procedures were developed which permit the fabrication of large area (approximately 1 sqcm) mesa-geometry power Schottky diodes with forward and reverse characteristics that approach theoretical values.

Cordes, L. F.↗
NASA NTRS1975

Development and fabrication of improved Schottky power diodes

Reproducible methods for the fabrication of silicon Schottky diodes have been developed for tungsten, aluminum, conventional platinum silicide, and low temperature platinum silicide. Barrier heights and barrier lowering under reverse bias have been measured, permitting the accurate prediction of forward and reverse diode characteristics. Processing procedures have been developed that permit the fabrication of large area (about 1 sq cm) mesageometry power Schottky diodes with forward and reverse characteristics that approach theoretical values. A theoretical analysis of the operation of bridge rectifier circuits has been performed, which indicates the ranges of frequency and voltage for which Schottky rectifiers are preferred to p-n junctions. Power Schottky rectifiers have been fabricated and tested for voltage ratings up to 140 volts.

Cordes, L. F.↗
NASA NTRS2015

Insulation Resistance Degradation in Ni-BaTiO3 Multilayer Ceramic Capacitors

Insulation resistance (IR) degradation in NiBaTiO3 multilayer ceramic capacitors has been characterized by the measurement of both time to failure (TTF) and direct current leakage current as a function of stress time under highly accelerated life test conditions. The measured leakage current time dependence data fit well to an exponential form, and a characteristic growth time tau (sub SD) can be determined. A greater value of tau (sub SD) represents a slower IR degradation process. Oxygen vacancy migration and localization at the grain boundary region results in the reduction of the Schottky barrier height and has been found to be the main reason for IR degradation in NiBaTiO3 capacitors. The reduction of barrier height as a function oftime follows an exponential relation of phi (t ) = phi (0) e (exp -2Kt), where 13 the degradation rate constant K Koe (Ek/kT) is inversely proportional to the mean TTF (MTTF) and can be determined using an Arrhenius plot. For oxygen vacancy electromigration, a lower barrier height phi (0) will favor a slow IR degradation process, but a lower phi (0) will also promote electronic carrier conduction across the barrier and decrease the IR. As a result, a moderate barrier height phi (0) (and therefore a moderate IR value) with a longer MTTF (smaller degradation rate constant K) will result in a minimized IR degradation process and the most improved reliability in NiBaTiO3 multilayer ceramic capacitors.

reliability↗
NASA NTRS1987

Theoretical studies of the potential surface for the F - H2 greater than HF + H reaction

The F + H2 yields HF + H potential energy hypersurface was studied in the saddle point and entrance channel regions. Using a large (5s 5p 3d 2f 1g/4s 3p 2d) atomic natural orbital basis set, a classical barrier height of 1.86 kcal/mole was obtained at the CASSCF/multireference CI level (MRCI) after correcting for basis set superposition error and including a Davidson correction (+Q) for higher excitations. Based upon an analysis of the computed results, the true classical barrier is estimated to be about 1.4 kcal/mole. The location of the bottleneck on the lowest vibrationally adiabatic potential curve was also computed and the translational energy threshold determined from a one-dimensional tunneling calculation. Using the difference between the calculated and experimental threshold to adjust the classical barrier height on the computed surface yields a classical barrier in the range of 1.0 to 1.5 kcal/mole. Combining the results of the direct estimates of the classical barrier height with the empirical values obtained from the approximation calculations of the dynamical threshold, it is predicted that the true classical barrier height is 1.4 + or - 0.4 kcal/mole. Arguments are presented in favor of including the relatively large +Q correction obtained when nine electrons are correlated at the CASSCF/MRCI level.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2015

Insulation Resistance Degradation in Ni-BaTiO3 Multilayer Ceramic Capacitors

Insulation resistance (IR) degradation in Ni-BaTiO3 multilayer ceramic capacitors has been characterized by the measurement of both time to failure and direct-current (DC) leakage current as a function of stress time under highly accelerated life test conditions. The measured leakage current-time dependence data fit well to an exponential form, and a characteristic growth time SD can be determined. A greater value of tau(sub SD) represents a slower IR degradation process. Oxygen vacancy migration and localization at the grain boundary region results in the reduction of the Schottky barrier height and has been found to be the main reason for IR degradation in Ni-BaTiO3 capacitors. The reduction of barrier height as a function of time follows an exponential relation of phi (𝑡)=phi (0)e(exp -2Κt), where the degradation rate constant 𝐾=𝐾o𝑒(𝐸𝑘/𝑘𝑇) is inversely proportional to the mean time to failure (MTTF) and can be determined using an Arrhenius plot. For oxygen vacancy electromigration, a lower barrier height phi(0) will favor a slow IR degradation process, but a lower phi(0) will also promote electronic carrier conduction across the barrier and decrease the insulation resistance. As a result, a moderate barrier height phi(0) (and therefore a moderate IR value) with a longer MTTF (smaller degradation rate constant 𝐾) will result in a minimized IR degradation process and the most improved reliability in Ni-BaTiO3 multilayer ceramic capacitors.

dielectric degradation↗
NASA NTRS1984

The friction behavior of semiconductors Si and GaAs in contact with pure metals

The friction behavior of the semiconductors silicon and gallium arsenide in contact with pure metals was studied. Five transition and two nontransition metals, titanium, tantalum, nickel, palladium, platinum, copper, and silver, slid on a single crystal silicon (111) surface. Four metals, indium, nickel, copper and silver, slid on a single crystal gallium arsenide (100) surface. Experiments were conducted in room air and in a vacuum of 10 to the minus 7th power N/sq cm (10 to the minus 9th power torr). The results indicate that the sliding of silicon on the transition metals exhibits relatively higher friction than for the nontransition metals in contact with silicon. There is a clear correlation between friction and Schottky barrier height formed at the metal silicon interface for the transition metals. Transition metals with a higher barrier height on silicon had a lower friction. The same effect of barrier height was found for the friction of gallium arsenide in contact with metals.

Mishina, H.↗
NASA NTRS2007

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

Addition-elimination reactions of S atom in its P-3 ground state with acetylene (C2H2) and ethylene (C2H4) were characterized with both molecular orbital and density functional theory calculations employing correlation consistent basis sets in order to assess the likelihood either reaction might play a general role in astrochemistry or a specific role in the formation of S2 (X (sup 3 SIGMA (sub g) (sup -)) via a mechanism proposed by Saxena and Misra (Mon. Not. R. Astron. Soc. 1995, 272, 89). The acetylene and ethylene reactions proceed through C2H2S ((sup 3)A")) and C2H4S ((sup 3)A")) intermediates, respectively, to yield HCCS ((sup 2)II)) and C2H3S ((sup 2)A')). Substantial barriers were found in the exit channels for every combination of method and basis set considered in this work, which effectively precludes hydrogen elimination pathways for both S + C2H2 and S + C2H4 in the ultracold interstellar medium where only very modest barriers can be surmounted and processes without barriers tend to predominate. However, if one or both intermediates is formed and stabilized efficiently under cometary or dense interstellar cloud conditions, they could serve as temporary reservoirs for S atom and participate in reactions such as S + C2H2S (right arrow) S2 = C2H2 or S + C2H4S (right arrow) S2 + C2H4. For formation and stabilization to be efficient, the reaction must possess a barrier height small enough to be surmountable at low temperatures yet large enough to prevent redissociation to reactants. Barrier heights computed with B3LYP and large basis sets are very low, but more rigorous QCISD(T) and RCCSD(T) results indicate that the barrier heights are closer to 3-4 kcal/mol. The calculations therefore indicate that S + C2H2 or S + C2H4 could contribute to the formation of S2 in comets and may serve as a means to gauge coma temperature. The energetics of the ethylene reaction are more favorable.

Woon, David E.↗