S. Okamoto and Y. , Quantum confinement and interface effects on photoluminescence from silicon single quantum wells, Solid State Communications, vol.103, issue.10, p.573, 1997.
DOI : 10.1016/S0038-1098(97)00227-5

S. Takeoka, M. Fujii, and S. Hayashi, Size-dependent photoluminescence from surface-oxidized Si nanocrystals in a weak confinement regime, Physical Review B, vol.62, issue.24, p.16820, 2000.
DOI : 10.1103/PhysRevB.62.16820

F. Yang, M. Wilkinson, E. J. Austin, and K. P. , Origin of the Stokes shift: A geometrical model of exciton spectra in 2D semiconductors, Physical Review Letters, vol.70, issue.3, p.323, 1993.
DOI : 10.1103/PhysRevLett.70.323

Z. Ma, X. Liao, G. Kong, and J. Chu, Absorption spectra of nanocrystalline silicon embedded in SiO2 matrix, Applied Physics Letters, vol.75, issue.13, p.1857, 1999.
DOI : 10.1063/1.124851

M. Hane and Y. Miyamoto, Atomic and electronic structures of an interface between silicon and ??-cristobalite, Physical Review B, vol.41, issue.18, p.12637, 1990.
DOI : 10.1103/PhysRevB.41.12637

H. Kageshima and K. Shiraishi, Microscopic mechanism for SiO2/Si interface passivation: Si=O double bond formation, Surface Science, vol.380, issue.1, p.61, 1997.
DOI : 10.1016/S0039-6028(96)01568-3

J. B. Neaton, D. A. Muller, and N. W. Ashcroft, Interface from First Principles, Physical Review Letters, vol.85, issue.6, p.1298, 2000.
DOI : 10.1103/PhysRevLett.85.1298

URL : https://hal.archives-ouvertes.fr/hal-00640153

Y. Tu and J. Tersoff, Interface, Physical Review Letters, vol.84, issue.19, p.4393, 2000.
DOI : 10.1103/PhysRevLett.84.4393

URL : https://hal.archives-ouvertes.fr/tel-01134315

C. Delerue and G. Allan, Theoretical aspects of the luminescence of porous silicon, Physical Review B, vol.48, issue.15, p.11024, 1993.
DOI : 10.1103/PhysRevB.48.11024

M. V. Wolkin, J. Jorne, P. Fauchet, G. Allan, and C. Delerue, Electronic States and Luminescence in Porous Silicon Quantum Dots: The Role of Oxygen, Physical Review Letters, vol.82, issue.1, p.197, 1999.
DOI : 10.1103/PhysRevLett.82.197

E. Luppi, E. Degoli, G. Cantele, S. Ossicini, R. Magri et al., The electronic and optical properties of silicon nanoclusters: absorption and emission, Optical Materials, vol.27, issue.5, p.1008, 2005.
DOI : 10.1016/j.optmat.2004.08.054

S. Sanna, Rare Earth point defects in GaN, Thèse doctorat, 2007.

R. Paschotta, Encyclopedia of Laser Physics and Technology : Erbium-doped Fiber Amplifiers

G. Franzo, D. Pacifici, and F. Priolo, Er3+???ions???Si nanocrystals interactions and their effects on the luminescence properties, Applied Physics Letters, vol.76, issue.16, p.2167, 2000.
DOI : 10.1063/1.126286

A. Franceschetti and S. T. Pantelides, Excited-state relaxations and Franck-Condon shift in Si quantum dots, Physical Review B, vol.68, issue.3, p.33313, 2003.
DOI : 10.1103/PhysRevB.68.033313

J. E. Ortega and F. J. , Inverse-photoemission study of Ge(100), Si(100), and GaAs(100): Bulk bands and surface states, Physical Review B, vol.47, issue.4, p.2130, 1993.
DOI : 10.1103/PhysRevB.47.2130

D. Lide, Handbook of Chemistry and Physics, 2003.

Y. P. Li and W. Y. , Band structures of all polycrystalline forms of silicon dioxide, Physical Review B, vol.31, issue.4, p.2172, 1985.
DOI : 10.1103/PhysRevB.31.2172

V. Lehmann and U. Gosele, Porous silicon formation: A quantum wire effect, Applied Physics Letters, vol.58, issue.8, p.856, 1990.
DOI : 10.1063/1.104512

Z. Ming, K. Nakajima, M. Suzuki, K. Kimura, M. Uematsu et al., Si emission from the SiO2???Si interface during the growth of SiO2 in the HfO2???SiO2???Si structure, Applied Physics Letters, vol.88, issue.15, p.153516, 2006.
DOI : 10.1063/1.2195101

P. G. Kik, M. L. Brongersma, and A. Polman, Strong exciton-erbium coupling in Si nanocrystal-doped SiO2, Applied Physics Letters, vol.76, issue.17, p.2325, 2000.
DOI : 10.1063/1.126334

F. Priolo, G. Franzo, D. Pacifici, V. Vinciguerra, and F. Iacona, Role of the energy transfer in the optical properties of undoped and Er-doped interacting Si nanocrystals, Journal of Applied Physics, vol.89, issue.1, p.264, 2001.
DOI : 10.1063/1.1331074

S. Y. Seo and J. H. Shin, Exciton???erbium coupling and the excitation dynamics of Er3+ in erbium-doped silicon-rich silicon oxide, Applied Physics Letters, vol.78, issue.18, p.2709, 2001.
DOI : 10.1063/1.1369150

H. S. Han, S. Y. Seo, and J. H. Shin, Optical gain at 1.54 ??m in erbium-doped silicon nanocluster sensitized waveguide, Applied Physics Letters, vol.79, issue.27, p.4568, 2001.
DOI : 10.1063/1.1419035

A. A. Prokofiev, A. S. Moskalenko, and I. N. , Theoretical modeling of excitation and de-excitation processes of Er in SiO2 with Si nanocrystals, Journal of Luminescence, vol.121, issue.2, p.222, 2006.
DOI : 10.1016/j.jlumin.2006.07.024

F. Gourbilleau, M. Levalois, C. Dufour, J. Vicens, and R. Rizk, Optimized conditions for an enhanced coupling rate between Er ions and Si nanoclusters for an improved 1.54-??m emission, Journal of Applied Physics, vol.95, issue.7, p.3717, 2004.
DOI : 10.1063/1.1655680

M. Fujii, K. Imakita, K. Watanabe, and S. Hayashi, Coexistence of two different energy transfer processes in SiO2 films containing Si nanocrystals and Er, Journal of Applied Physics, vol.95, issue.1, p.272, 2004.
DOI : 10.1063/1.1631072

A. A. Prokofiev, A. S. Moskalenko, and I. N. , Theory of energy transfer between Er3+ ions and carriers confined in Si nanocrystals in SiO2 matrix, Materials Science and Engineering: B, vol.146, issue.1-3, p.121, 2007.
DOI : 10.1016/j.mseb.2007.07.066

S. Coffa, G. Franzò, F. Priolo, A. Polman, and R. Serna, luminescence of Er in crystalline Si, Physical Review B, vol.49, issue.23, p.16313, 1994.
DOI : 10.1103/PhysRevB.49.16313

P. Harrison, Quantum wells, wires and dots

P. Y. Yu and M. Cardona, Fundamentals of Semiconductors, 1998.

S. Berciaud, Détection photothermique et spectroscopie d'absorption de nanoobjets individuels : nanoparticules métalliques, nanocristaux semiconducteurs, et nanotubes de carbone, Thèse doctorat, 2006.

A. G. Cullis, L. T. Canham, and P. D. Calcott, The structural and luminescence properties of porous silicon, Journal of Applied Physics, vol.82, issue.3, p.909, 1997.
DOI : 10.1063/1.366536

Z. H. Lu, D. J. Lockwood, and J. , Quantum confinement and light emission in SiO2/Si superlattices, Nature, vol.364, issue.6554, p.258, 1995.
DOI : 10.1038/378258a0

F. Iacona, G. Franzo, and C. Spinella, Correlation between luminescence and structural properties of Si nanocrystals, Journal of Applied Physics, vol.87, issue.3, p.1295, 2000.
DOI : 10.1063/1.372013

T. Shimizuiwayama, Y. Terao, A. Kamiya, M. Takeda, and S. Nakao, Visible photoluminescence from silicon nanocrystals formed in silicon dioxide by ion implantation and thermal processing, Thin Solid Films, vol.276, issue.1-2, p.104, 1996.
DOI : 10.1016/0040-6090(95)08113-5

P. Pellegrino, B. Garrido, C. Garcia, J. Arbiol, J. R. Morante et al., Low-loss rib waveguides containing Si nanocrystals embedded in SiO2, Journal of Applied Physics, vol.97, issue.7, p.74312, 2005.
DOI : 10.1063/1.1876574

U. Serincan, M. Kulakci, R. Turan, S. Foss, and T. G. , Variation of photoluminescence from Si nanostructures in SiO2 matrix with Si+ post implantation, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol.254, issue.1, p.87, 2007.
DOI : 10.1016/j.nimb.2006.10.081

C. Ternon, F. Gourbilleau, X. Portier, and P. , An original approach for the fabrication of Si/SiO2 multilayers using reactive magnetron sputtering, Thin Solid Films, vol.419, issue.1-2, p.5, 2002.
DOI : 10.1016/S0040-6090(02)00294-8

S. Charvet, R. Madelon, F. Gourbilleau, and R. Rizk, Spectroscopic ellipsometry analyses of sputtered Si/SiO2 nanostructures, Journal of Applied Physics, vol.85, issue.8, pp.4032-4039, 1999.
DOI : 10.1063/1.370307

P. Mishra and K. P. , Raman, photoluminescence and optical absorption studies on nanocrystalline silicon, Materials Science and Engineering: B, vol.95, issue.3, p.202, 2002.
DOI : 10.1016/S0921-5107(02)00234-9

B. G. Fernandez, M. Lopez, C. Garcia, A. Perez-rodriguez, J. R. Morante et al., Influence of average size and interface passivation on the spectral emission of Si nanocrystals embedded in SiO2, Journal of Applied Physics, vol.91, issue.2, p.798, 2002.
DOI : 10.1063/1.1423768

A. Pasquarello, M. S. Hybertson, and R. , interface, Physical Review B, vol.53, issue.16, p.10942, 1996.
DOI : 10.1103/PhysRevB.53.10942

C. Delerue, M. Lannoo, and G. Allan, Excitonic and Quasiparticle Gaps in Si Nanocrystals, Physical Review Letters, vol.84, issue.11, p.2457, 2000.
DOI : 10.1103/PhysRevLett.84.2457

URL : https://hal.archives-ouvertes.fr/hal-00158952

M. Luppi and S. Ossicini, Multiple Si=O bonds at the silicon cluster surface, Journal of Applied Physics, vol.94, issue.3, p.2130, 2003.
DOI : 10.1063/1.1586954

M. Gatti and G. Onida, Effects of local fields in time-dependent density functional theory shown in oxidized silicon clusters, Physical Review B, vol.72, issue.4, p.45442, 2005.
DOI : 10.1103/PhysRevB.72.045442

E. Luppi, F. Iori, R. Magri, O. Pulci, S. Ossicini et al., Excitons in silicon nanocrystallites: The nature of luminescence, Physical Review B, vol.75, issue.3, p.33303, 2007.
DOI : 10.1103/PhysRevB.75.033303

F. Djurabekova and K. Nordlund, Atomistic simulation of the interface structure of Si nanocrystals embedded in amorphous silica, Physical Review B, vol.77, issue.11, p.115325, 2008.
DOI : 10.1103/PhysRevB.77.115325

P. Kroll and H. J. Schulte, Shell-like structure of valence band orbitals of silicon nanocrystals in silica glass, physica status solidi (b), vol.68, issue.6, p.47, 2006.
DOI : 10.1002/pssb.200642104

A. Ourmazd, D. W. Taylor, J. A. Rentschler, and J. Bevk, transformation: Interfacial structure and mechanism, Physical Review Letters, vol.59, issue.2, p.213, 1987.
DOI : 10.1103/PhysRevLett.59.213

X. L. Wu, S. J. Xiong, D. L. Fan, Y. Gu, X. M. Bao et al., Stabilized electronic state and its luminescence at the surface of oxygen-passivated porous silicon, Physical Review B, vol.62, issue.12, p.7759, 2000.
DOI : 10.1103/PhysRevB.62.R7759

V. F. Masterov, F. S. Nasredinov, P. P. Seregin, V. K. Kudoyarova, and A. N. , Local environment of erbium atoms in amorphous hydrogenated silicon, Applied Physics Letters, vol.72, issue.6, p.728, 1998.
DOI : 10.1063/1.120866

S. Libertino, S. Coffa, G. Franzó, and F. Priolo, The effects of oxygen and defects on the deep???level properties of Er in crystalline Si, Journal of Applied Physics, vol.78, issue.6, p.3867, 1995.
DOI : 10.1063/1.359903

J. Wan, Y. Ling, Q. Sun, and X. Wang, Role of codopant oxygen in erbium-doped silicon, Physical Review B, vol.58, issue.16, p.10415, 1998.
DOI : 10.1103/PhysRevB.58.10415

F. Priolo, G. Franzò, and S. Coffa, in crystalline Si, Physical Review B, vol.57, issue.8, p.4443, 1998.
DOI : 10.1103/PhysRevB.57.4443

P. G. Kik and A. Polman, Gain limiting processes in Er-doped Si nanocrystal waveguides in SiO[sub 2], Journal of Applied Physics, vol.91, issue.1, p.534, 2002.
DOI : 10.1063/1.1418417

D. L. Dexter, A Theory of Sensitized Luminescence in Solids, The Journal of Chemical Physics, vol.21, issue.5, p.836, 1953.
DOI : 10.1063/1.1699044

F. Gourbilleau, C. Dufour, R. Madelon, and R. Rizk, Effects of Si nanocluster size and carrier???Er interaction distance on the efficiency of energy transfer, Journal of Luminescence, vol.126, issue.2, p.581, 2007.
DOI : 10.1016/j.jlumin.2006.10.008

R. M. Martin, Electronic structure : Basic theory and practical methods, 2004.
DOI : 10.1017/CBO9780511805769

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, p.864, 1964.
DOI : 10.1103/PhysRev.136.B864

W. Kohn and L. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.140.A1133

D. M. Ceperley and B. J. Alder, Ground State of the Electron Gas by a Stochastic Method, Physical Review Letters, vol.45, issue.7, p.566, 1980.
DOI : 10.1103/PhysRevLett.45.566

R. F. Nalewajski, Density Functional Theory I Functionals and Effective Potentials, Topics in Current Chemistry, 1996.

J. P. Perdew, K. Burke, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Physical Review B, vol.54, issue.23, p.16533, 1996.
DOI : 10.1103/PhysRevB.54.16533

A. D. Becke, A new mixing of Hartree???Fock and local density???functional theories, The Journal of Chemical Physics, vol.98, issue.2, p.1372, 1993.
DOI : 10.1063/1.464304

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, The Journal of Physical Chemistry, vol.98, issue.45, p.11623, 1994.
DOI : 10.1021/j100096a001

A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.38, issue.6, p.3098, 1988.
DOI : 10.1103/PhysRevA.38.3098

C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988.
DOI : 10.1103/PhysRevB.37.785

A. D. Becke, Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7, p.5648, 1993.
DOI : 10.1063/1.464913

R. Jones and P. Briddon, Semiconductors and semimetals : Identification of defects in semiconductors. Academic, 1997.

R. Jones and P. R. Briddon, Chapter 6 The Ab Initio Cluster Method and the Dynamics of Defects in Semiconductors, 1998.
DOI : 10.1016/S0080-8784(08)63058-6

W. A. Harrison, Pseudopotentials in the theory of metals, 1966.

C. Hartwigsen, S. Goedecker, and J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Physical Review B, vol.58, issue.7, p.3641, 1998.
DOI : 10.1103/PhysRevB.58.3641

J. P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, p.13244, 1992.
DOI : 10.1103/PhysRevB.45.13244

S. G. Louie, S. Froyen, and M. L. Cohen, Nonlinear ionic pseudopotentials in spin-density-functional calculations, Physical Review B, vol.26, issue.4, p.1738, 1982.
DOI : 10.1103/PhysRevB.26.1738

D. Lide, Handbook of Chemistry and Physics, 1992.

J. Jeong, Atomic and electronic structures of a Boron impurity and its diffusion pathways in crystalline Si, Physical Review B, vol.64, issue.23, p.235204, 2001.
DOI : 10.1103/PhysRevB.64.235204

C. J. Fall, A. T. Blumenau, R. Jones, P. R. Briddon, T. Frauenheim et al., Dislocations in diamond: Electron energy-loss spectroscopy, Physical Review B, vol.65, issue.20, p.205206, 2002.
DOI : 10.1103/PhysRevB.65.205206

H. J. Monkhorst and J. D. , Special points for Brillouin-zone integrations, Physical Review B, vol.13, issue.12, p.5188, 1976.
DOI : 10.1103/PhysRevB.13.5188

T. Demuth, Y. Jeanvoine, J. Hafner, and J. G. Angyan, Polymorphism in silica studied in the local density and generalized-gradient approximations, Journal of Physics: Condensed Matter, vol.11, issue.19, p.3833, 1999.
DOI : 10.1088/0953-8984/11/19/306

J. Glinneman, H. E. King, T. Hahn, S. J. Placa, and F. , at elevated pressure, Zeitschrift f??r Kristallographie, vol.198, issue.3-4, p.177, 1992.
DOI : 10.1524/zkri.1992.198.3-4.177

R. M. Hazen, L. W. Finger, R. J. Hemley, and H. K. , High-pressure crystal chemistry and amorphization of ??-quartz, Solid State Communications, vol.72, issue.5, p.507, 1989.
DOI : 10.1016/0038-1098(89)90607-8

J. Muscat, A. Wander, and N. M. , On the prediction of band gaps from hybrid functional theory, Chemical Physics Letters, vol.342, issue.3-4, p.397, 2001.
DOI : 10.1016/S0009-2614(01)00616-9

C. Gatti, V. Saunders, and C. Roetti, Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea, The Journal of Chemical Physics, vol.101, issue.12, p.10686, 1994.
DOI : 10.1063/1.467882

S. Chausserie, Elaboration etétudeetétude de multicouches Si-SiO2 pour des applications en optoélectronique, caractérisation et modélisation, Thèse doctorat, 2006.

N. Awaji, S. Ohkubo, T. Nakanishi, T. Aoyama, Y. Sugita et al., Thermal oxide growth at chemical vapor deposited SiO2/Si interface during annealing evaluated by difference x-ray reflectivity, Applied Physics Letters, vol.71, issue.14, p.1954, 1997.
DOI : 10.1063/1.119753

D. Kovalev, J. Diener, H. Heckler, G. Polisski, N. Künzner et al., Optical absorption cross sections of Si nanocrystals, Physical Review B, vol.61, issue.7, p.4485, 2000.
DOI : 10.1103/PhysRevB.61.4485

N. Daldosso, M. Melchiorri, L. Pavesi, G. Pucker, F. Gourbilleau et al., Optical losses and absorption cross-section of silicon nanocrystals, Journal of Luminescence, vol.121, issue.2, p.344, 2006.
DOI : 10.1016/j.jlumin.2006.08.083

A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, Computational Studies of the Optical Emission of Silicon Nanocrystals, Journal of the American Chemical Society, vol.125, issue.9, p.2786, 2003.
DOI : 10.1021/ja0293296

V. N. Khabashesku, Z. A. Kerzina, K. N. Kudin, and O. M. , Matrix isolation infrared and density functional theoretical studies of organic silanones, (CH3O)2Si???O and (C6H5)2Si???O, Journal of Organometallic Chemistry, vol.566, issue.1-2, p.45, 1998.
DOI : 10.1016/S0022-328X(98)00726-8

T. A. Eberlein, Point and extended defects in group IV semiconductors, Thèse doctorat, 2004.

N. Daldosso, D. Navarro-urrios, M. Melchiorri, L. Pavesi, F. Gourbilleau et al., Absorption cross section and signal enhancement in Er-doped Si nanocluster rib-loaded waveguides, Applied Physics Letters, vol.86, issue.26, p.261103, 2005.
DOI : 10.1063/1.1957112