User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

Primary tabs

Rignanese, Gian-Marco [UCL] Pasquarello, A

Using a first-principles approach, we assign N 1s core-level shifts at ammonium exposed Si(001)2x1 surfaces to definite bonding configurations of N atoms. Model structures are obtained by fully relaxing the atomic positions of N atoms in different bonding configurations. Calculated values of N 1s core-level shifts of N-Si-3, N-Si2H, and N-SiH2 structural units show a linear dependence on the number of nearest-neighbor H atoms, in good agreement with data from photoemission experiments. Our results support the picture in which NH3 is adsorbed dissociatively as NH2 and H. (C) 2000 American Institute of Physics. [S0003-6951(00)00305-3].

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2000
Language Anglais
Journal information "Applied Physics Letters" - Vol. 76, no. 5, p. 553-555 (2000)
Peer reviewed yes
Publisher Amer Inst Physics (Woodbury)
issn 0003-6951
e-issn 1077-3118
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
  1. Izumi Akira, Matsumura Hideki, Low-temperature nitridation of silicon surface using NH3-decomposed species in a catalytic chemical vapor deposition system, 10.1063/1.119897
  2. Bozso F., Avouris Ph., Reaction of Si(100) with NH3: Rate-Limiting Steps and Reactivity Enhancement via Electronic Excitation, 10.1103/physrevlett.57.1185
  3. Hamers R. J., Avouris Ph., Bozso F., Imaging chemical-bond formation with the scanning tunneling microscope:NH3dissociation on Si(001), 10.1103/physrevlett.59.2071
  4. Hlil E. K., Kubler L., Bischoff J. L., Bolmont D., Photoemission study of ammonia dissociation on Si(100) below 700 K, 10.1103/physrevb.35.5913
  5. Dresser M.J., Taylor P.A., Wallace R.M., Choyke W.J., Yates J.T., The adsorption and decomposition of NH3 ON Si(100)—detection of the NH2(a) species, 10.1016/0039-6028(89)90621-3
  6. Fujisawa M., Taguchi Y., Kuwahara Y., Onchi M., Nishijima M., Electron-energy-loss spectra of the Si(100)-(2×1) surface exposed toNH3, 10.1103/physrevb.39.12918
  7. Bischoff J.L., Lutz F., Bolmont D., Kubler L., Use of multilayer techniques for XPS identification of various nitrogen environments in the Si/NH3 system, 10.1016/0039-6028(91)90975-x
  8. Larsson C.U.S., Andersson C.B.M., Prince N.P., Flodström A.S., Si(100)2 × 1: the clean and ammonia exposed surface studied with high resolution core-level spectroscopy, 10.1016/0039-6028(92)90899-h
  9. Bischoff J.L., Kubler L., Bolmont D., Sébenne C.A., Lacharme J.-P., Bonnet J.E., Hricovini K., A photoemission study of ammonia adsorption on Si(100)2 × 1 and Si(111)2 × 1 surfaces, 10.1016/0039-6028(93)90240-k
  10. Peden C. H. F., Rogers J. W., Shinn N. D., Kidd K. B., Tsang K. L., Thermally grownSi3N4thin films on Si(100): Surface and interfacial composition, 10.1103/physrevb.47.15622
  11. Dufour G., Rochet F., Roulet H., Sirotti F., Contrasted behavior of Si(001) and Si(111) surfaces with respect to NH3 adsorption and thermal nitridation: a N 1s and Si 2p core level study with synchrotron radiation, 10.1016/0039-6028(94)90750-1
  12. Franco N., Avila J., Davila M. E., Asensio M. C., Woodruff D. P., Schaff O., Fernandez V., Schindler K.-M., Fritzsche V., Bradshaw A. M., Local Structure ofNH2onSi(100)−(2×1)and its Effect on the Asymmetry of the Si Surface Dimers, 10.1103/physrevlett.79.673
  13. Chabal Y. J., Christman S. B., Evidence of dissociation of water on the Si(100)2 × 1 surface, 10.1103/physrevb.29.6974
  14. Ru-Hong Zhou, Pei-Lin Cao, Song-Bao Fu, Adsorption of ammonia on Si(100), (111) surfaces: a theoretical approach, 10.1016/0039-6028(91)90838-j
  15. Moriarty N.W., Smith P.V., The chemisorption of NH3 on the Si(100) surface, 10.1016/0039-6028(92)90497-t
  16. Fattal Eyal, Radeke Michelle R., Reynolds Gregg, Carter Emily A., Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3on Si(100)-2 × 1†, 10.1021/jp9712967
  17. Lee Sung-Hoon, Kang Myung-Ho, First-principles study of the dissociative adsorption ofNH3on the Si(100) surface, 10.1103/physrevb.58.4903
  18. Miotto R., Srivastava G. P., Ferraz A. C., Dissociative adsorption ofNH3onSi(001)−(2×1), 10.1103/physrevb.58.7944
  19. Car R., Parrinello M., Unified Approach for Molecular Dynamics and Density-Functional Theory, 10.1103/physrevlett.55.2471
  20. Laasonen Kari, Pasquarello Alfredo, Car Roberto, Lee Changyol, Vanderbilt David, Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials, 10.1103/physrevb.47.10142
  21. Dal Corso Andrea, Pasquarello Alfredo, Baldereschi Alfonso, Car Roberto, Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids, 10.1103/physrevb.53.1180
  22. Vanderbilt David, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, 10.1103/physrevb.41.7892
  23. Pehlke E., Scheffler M., Evidence for site-sensitive screening of core holes at the Si and Ge (001) surface, 10.1103/physrevlett.71.2338
  24. Pasquarello Alfredo, Hybertsen Mark S., Car Roberto, Theory of Si 2pcore-level shifts at the Si(001)-SiO2interface, 10.1103/physrevb.53.10942
  25. Perdew John P., Chevary J. A., Vosko S. H., Jackson Koblar A., Pederson Mark R., Singh D. J., Fiolhais Carlos, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, 10.1103/physrevb.46.6671
  26. Jolly W.L., Bomben K.D., Eyermann C.J., Core-electron binding energies for gaseous atoms and molecules, 10.1016/0092-640x(84)90011-1
  27. Rignanese G.-M., Pasquarello Alfredo, Charlier J.-C., Gonze X., Car Roberto, Nitrogen Incorporation atSi(001)−SiO2Interfaces: Relation between N1sCore-Level Shifts and Microscopic Structure, 10.1103/physrevlett.79.5174
Bibliographic reference Rignanese, Gian-Marco ; Pasquarello, A. First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure. In: Applied Physics Letters, Vol. 76, no. 5, p. 553-555 (2000)
Permanent URL http://hdl.handle.net/2078.1/43765