Model structures of the Si(100)-SiO₂ interface
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{
"id": "1789",
"updated": "2023-06-09T09:21:47.271122+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"givennames": "Angelo",
"affiliations": [
"Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "angelo.bongiorno@csi.cuny.edu",
"familyname": "Bongiorno"
},
{
"givennames": "Feliciano",
"affiliations": [
"Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "fgiustino@oden.utexas.edu",
"familyname": "Giustino"
},
{
"givennames": "Alfredo",
"affiliations": [
"Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "alfredo.pasquarello@epfl.ch",
"familyname": "Pasquarello"
}
],
"title": "Model structures of the Si(100)-SiO\u2082 interface",
"_oai": {
"id": "oai:materialscloud.org:1789"
},
"keywords": [
"atomic coordinates",
"crystalline-amorphous transition structure",
"density-functional theory",
"EPFL",
"SNSF"
],
"publication_date": "Jun 09, 2023, 11:21:47",
"_files": [
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{
"key": "Model-A.xyz",
"description": "Model A, with disordered oxide, single interface",
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"size": 9408
},
{
"key": "Model-Aprime.xyz",
"description": "Model A', with disordered oxide, single interface",
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"size": 12585
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{
"key": "Model-B.xyz",
"description": "Model B, with disordered oxide, single interface",
"checksum": "md5:fc4e1e8394b7dc69cc1d25e4165202c8",
"size": 13146
},
{
"key": "Model-Bprime.xyz",
"description": "Model B', with disordered oxide, single interface",
"checksum": "md5:db728da57ba5d8c36e84631b9b2ccb4b",
"size": 12407
},
{
"key": "Model-C.xyz",
"description": "Model C, with disordered oxide, single interface",
"checksum": "md5:78e0bf59d49b1e7929ccc135c87a90a0",
"size": 13956
},
{
"key": "Model-Cprime.xyz",
"description": "Model C', with disordered oxide, single interface",
"checksum": "md5:565079c55c20be0f302ef13923e958ad",
"size": 7871
},
{
"key": "Model-D-I.xyz",
"description": "Model D-I, with disordered oxide, superlattice geometry",
"checksum": "md5:078c8e57b17a1e918b36a54798179fc4",
"size": 12840
},
{
"key": "Model-D-II.xyz",
"description": "Model D-II, with disordered oxide, superlattice geometry",
"checksum": "md5:cbe4a93324c4e1c1ac48bf86b38b4c94",
"size": 12977
},
{
"key": "Model-D-III.xyz",
"description": "Model D-III, with disordered oxide, superlattice geometry",
"checksum": "md5:457926d4c1489966971f8d92a3fab5c9",
"size": 9687
},
{
"key": "Model-C-1.xyz",
"description": "Model C-1, with crystalline oxide based on tridymite, single interface",
"checksum": "md5:b4510a402d576a4517eb5056ea07ac07",
"size": 7713
},
{
"key": "Model-C-2.xyz",
"description": "Model C-2, with crystalline oxide based on tridymite, single interface",
"checksum": "md5:f14d60bb3b704f3a9847193dda2632ef",
"size": 7866
},
{
"key": "Model-C-3.xyz",
"description": "Model C-3, with crystalline oxide based on tridymite, single interface",
"checksum": "md5:bbbe21102fe3b11f2b13b84a18c603a3",
"size": 7734
},
{
"key": "Model-C-4.xyz",
"description": "Model C-4, with crystalline oxide based on tridymite, single interface",
"checksum": "md5:46f97318021ce1acf653737703b7d442",
"size": 8054
},
{
"key": "Model-C-5.xyz",
"description": "Model C-5, with crystalline oxide based on beta-cristobalite, single interface",
"checksum": "md5:c5d6b5e9f43a6b3e12718dab879d6dfd",
"size": 6819
},
{
"key": "Model-C-I.xyz",
"description": "Model C-I, with crystalline oxide based on beta-cristobalite, superlattice geometry",
"checksum": "md5:5d6c3255224c8d66821861f275989e55",
"size": 5472
},
{
"key": "Model-C-II.xyz",
"description": "Model C-II, with crystalline oxide based on beta-cristobalite, superlattice geometry",
"checksum": "md5:8eb9b14c37f0b4f704c3bdb286b023ad",
"size": 5225
}
],
"references": [
{
"comment": "Description of models A, A', B, B', C, and C'.",
"doi": "10.1103/PhysRevLett.90.186101",
"citation": "A. Bongiorno, A. Pasquarello, M.S. Hybertsen, and L.C. Feldman, Phys. Rev. Lett. 90,\n186101 (2003).",
"url": "https://doi.org/10.1103/PhysRevLett.90.186101",
"type": "Journal reference"
},
{
"comment": "Description of model generation scheme (models A, A', B, B', C, and C').",
"doi": "10.1063/1.1604470",
"citation": "A. Bongiorno and A. Pasquarello, Appl. Phys. Lett. 83, 1417 (2003).",
"url": "https://doi.org/10.1063/1.1604470",
"type": "Journal reference"
},
{
"comment": "Description of terminating Si layer obtained by ab initio molecular dynamics.",
"doi": "10.1038/23908",
"citation": "A. Pasquarello, M.S. Hybertsen, and R. Car, Nature (London) 396, 58 (1998).",
"url": "https://doi.org/10.1038/23908",
"type": "Journal reference"
},
{
"comment": "Description of models with disordered oxide and superlattice geometry (models D-I and D-II).",
"doi": "10.1063/1.1923185",
"citation": "F. Giustino, A. Bongiorno, and A. Pasquarello, Appl. Phys. Lett. 86, 192901 (2005).",
"url": "https://doi.org/10.1063/1.1923185",
"type": "Journal reference"
},
{
"comment": "Description of model with disordered oxide and superlattice geometry (model D-III).",
"doi": "10.1103/PhysRevLett.95.187402",
"citation": "F. Giustino and A. Pasquarello, Phys. Rev. Lett. 95, 187402 (2005).",
"url": "http://doi.org/10.1103/PhysRevLett.95.187402",
"type": "Journal reference"
},
{
"comment": "Description of various physical properties of models with disordered oxides (models D-I and D-II).",
"doi": "10.1088/0953-8984/17/21/003",
"citation": "F. Giustino, A. Bongiorno, and A. Pasquarello, J. Phys.: Condens. Matter 17, S2065 (2005).",
"url": "https://doi.org/10.1088/0953-8984/17/21/003",
"type": "Journal reference"
},
{
"comment": "Comparison with ion-scattering experiments (models A, A', B, B', C, and C').",
"doi": "10.1103/PhysRevB.74.075316",
"citation": "A. Bongiorno, A. Pasquarello, M.S. Hybertsen, and L.C. Feldman, Phys. Rev. B 74, 075316 (2006).",
"url": "https://doi.org/10.1103/PhysRevB.74.075316",
"type": "Journal reference"
},
{
"comment": "Reference with detailed information on model structures A, A', B, B', C, and C'.",
"doi": "10.5075/epfl-thesis-2788",
"citation": "A. Bongiorno, PhD thesis No. 2788, EPFL, 2003.",
"url": "https://doi.org/10.5075/epfl-thesis-2788",
"type": "Website"
},
{
"comment": "Reference with detailed information on models D-I, D-II, D-III, C-I, and C-II.",
"doi": "10.5075/epfl-thesis-3259",
"citation": "F. Giustino, PhD thesis No. 3259, EPFL, 2005.",
"url": "https://doi.org/10.5075/epfl-thesis-3259",
"type": "Website"
},
{
"comment": "Description of models with crystalline oxide based on tridymite (model C-1 and C-2).",
"doi": "10.1103/physrevlett.74.1024",
"citation": "A. Pasquarello, M.S. Hybertsen, and R. Car, Phys. Rev. Lett. 74, 1024 (1995).",
"url": "https://doi.org/10.1103/physrevlett.74.1024",
"type": "Journal reference"
},
{
"comment": "Description of models with crystalline oxide based on tridymite (model C-3 and C-4).",
"doi": "10.1063/1.116489",
"citation": "A. Pasquarello, M.S. Hybertsen, and R. Car, Appl. Phys. Lett. 68, 625 (1996).",
"url": "https://doi.org/10.1063/1.116489",
"type": "Journal reference"
},
{
"comment": "Structural properties of models with crystalline oxides based on tridymite (model C-3 and C-4) and on beta-cristobalite (model C-5).",
"doi": "10.1016/S0169-4332(96)00164-X",
"citation": "A. Pasquarello, M.S. Hybertsen, and R. Car, Appl. Surf. Sci. 104/105, 317 (1996).",
"url": "https://doi.org/10.1016/S0169-4332(96)00164-X",
"type": "Journal reference"
},
{
"comment": "Description of the oxidation states in the models with crystalline oxides (models C-1, C-2, C-3, C-4, and C-5).",
"doi": "10.1103/physrevb.53.10942",
"citation": "A. Pasquarello, M.S. Hybertsen, and R. Car, Phys. Rev. B 53, 10942 (1996).",
"url": "https://doi.org/10.1103/physrevb.53.10942",
"type": "Journal reference"
},
{
"comment": "Description of models C-I and C-II.",
"doi": "10.1103/PhysRevB.71.144104",
"citation": "F. Giustino and A. Pasquarello, Phys. Rev. B 71, 144104 (2005).",
"url": "https://doi.org/10.1103/PhysRevB.71.144104",
"type": "Journal reference"
},
{
"comment": "Dielectric properties of model C-I.",
"doi": "10.1103/PhysRevLett.91.267601",
"citation": "F. Giustino, P. Umari, and A. Pasquarello, Phys. Rev. Lett. 91, 267601 (2003).",
"url": "https://doi.org/10.1103/PhysRevLett.91.267601",
"type": "Journal reference"
}
],
"description": "The record contains model structures of the Si(100)-SiO\u2082 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)\u2013SiO\u2082 interface and provide a solid and necessary basis for future investigations in the area of gate stacks for Si-based microelectronics.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "1788",
"is_last": true,
"mcid": "2023.93",
"edited_by": 576,
"id": "1789",
"owner": 124,
"license_addendum": null,
"doi": "10.24435/materialscloud:qv-2j"
},
"revision": 8,
"created": "2023-06-07T10:39:35.495087+00:00"
}