materialscloud:2023.93
Published June 9, 2023 | Version v1
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Model structures of the Si(100)-SiO₂ interface

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  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale (EPFL), CH-1015 Lausanne, Switzerland

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Description

The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large variety of atomic-scale experimental data. In particular, the models with a disordered oxide reproduce the amorphous nature of the oxide and the density of the oxide near the substrate. The atomic structure does not show any coordination defects consistent with the low measured density of interfacial defect states. The transition region includes intermediate oxidation states of Si in accord with photoemission experiments. Also the dielectric properties agree with the experimental characterization. Hence, the present models synthesize the present status of our experimental knowledge on the Si(100)–SiO₂ interface and provide a solid and necessary basis for future investigations in the area of gate stacks for Si-based microelectronics.

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References

Journal reference (Description of models A, A', B, B', C, and C'.)
A. Bongiorno, A. Pasquarello, M.S. Hybertsen, and L.C. Feldman, Phys. Rev. Lett. 90, 186101 (2003)., doi: 10.1103/PhysRevLett.90.186101

Journal reference (Description of model generation scheme (models A, A', B, B', C, and C').)
A. Bongiorno and A. Pasquarello, Appl. Phys. Lett. 83, 1417 (2003)., doi: 10.1063/1.1604470

Journal reference (Description of terminating Si layer obtained by ab initio molecular dynamics.)
A. Pasquarello, M.S. Hybertsen, and R. Car, Nature (London) 396, 58 (1998)., doi: 10.1038/23908

Journal reference (Description of models with disordered oxide and superlattice geometry (models D-I and D-II).)
F. Giustino, A. Bongiorno, and A. Pasquarello, Appl. Phys. Lett. 86, 192901 (2005)., doi: 10.1063/1.1923185

Journal reference (Description of model with disordered oxide and superlattice geometry (model D-III).)
F. Giustino and A. Pasquarello, Phys. Rev. Lett. 95, 187402 (2005)., doi: 10.1103/PhysRevLett.95.187402

Journal reference (Description of various physical properties of models with disordered oxides (models D-I and D-II).)
F. Giustino, A. Bongiorno, and A. Pasquarello, J. Phys.: Condens. Matter 17, S2065 (2005)., doi: 10.1088/0953-8984/17/21/003

Journal reference (Description of various physical properties of models with disordered oxides (models D-I and D-II).)
F. Giustino, A. Bongiorno, and A. Pasquarello, J. Phys.: Condens. Matter 17, S2065 (2005).

Journal reference (Comparison with ion-scattering experiments (models A, A', B, B', C, and C').)
A. Bongiorno, A. Pasquarello, M.S. Hybertsen, and L.C. Feldman, Phys. Rev. B 74, 075316 (2006)., doi: 10.1103/PhysRevB.74.075316

Website (Reference with detailed information on model structures A, A', B, B', C, and C'.)
A. Bongiorno, PhD thesis No. 2788, EPFL, 2003., doi: 10.5075/epfl-thesis-2788

Website (Reference with detailed information on models D-I, D-II, D-III, C-I, and C-II.)
F. Giustino, PhD thesis No. 3259, EPFL, 2005., doi: 10.5075/epfl-thesis-3259

Journal reference (Description of models with crystalline oxide based on tridymite (model C-1 and C-2).)
A. Pasquarello, M.S. Hybertsen, and R. Car, Phys. Rev. Lett. 74, 1024 (1995)., doi: 10.1103/physrevlett.74.1024

Journal reference (Description of models with crystalline oxide based on tridymite (model C-3 and C-4).)
A. Pasquarello, M.S. Hybertsen, and R. Car, Appl. Phys. Lett. 68, 625 (1996)., doi: 10.1063/1.116489

Journal reference (Structural properties of models with crystalline oxides based on tridymite (model C-3 and C-4) and on beta-cristobalite (model C-5).)
A. Pasquarello, M.S. Hybertsen, and R. Car, Appl. Surf. Sci. 104/105, 317 (1996)., doi: 10.1016/S0169-4332(96)00164-X

Journal reference (Description of the oxidation states in the models with crystalline oxides (models C-1, C-2, C-3, C-4, and C-5).)
A. Pasquarello, M.S. Hybertsen, and R. Car, Phys. Rev. B 53, 10942 (1996)., doi: 10.1103/physrevb.53.10942

Journal reference (Description of models C-I and C-II.)
F. Giustino and A. Pasquarello, Phys. Rev. B 71, 144104 (2005)., doi: 10.1103/PhysRevB.71.144104

Journal reference (Dielectric properties of model C-I.)
F. Giustino, P. Umari, and A. Pasquarello, Phys. Rev. Lett. 91, 267601 (2003)., doi: 10.1103/PhysRevLett.91.267601