Publication date: Jun 09, 2023
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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File name | Size | Description |
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Description.pdf
MD5md5:8b0413a6ab19b4d564e2ce5db99eaf41
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104.8 KiB | README with description |
Model-A.xyz
MD5md5:3f6ba8c2e92063c3003a9400a98b8ee8
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9.2 KiB | Model A, with disordered oxide, single interface |
Model-Aprime.xyz
MD5md5:25145e32002f7714e66086dcef6368fc
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12.3 KiB | Model A', with disordered oxide, single interface |
Model-B.xyz
MD5md5:fc4e1e8394b7dc69cc1d25e4165202c8
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12.8 KiB | Model B, with disordered oxide, single interface |
Model-Bprime.xyz
MD5md5:db728da57ba5d8c36e84631b9b2ccb4b
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12.1 KiB | Model B', with disordered oxide, single interface |
Model-C.xyz
MD5md5:78e0bf59d49b1e7929ccc135c87a90a0
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13.6 KiB | Model C, with disordered oxide, single interface |
Model-Cprime.xyz
MD5md5:565079c55c20be0f302ef13923e958ad
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7.7 KiB | Model C', with disordered oxide, single interface |
Model-D-I.xyz
MD5md5:078c8e57b17a1e918b36a54798179fc4
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12.5 KiB | Model D-I, with disordered oxide, superlattice geometry |
Model-D-II.xyz
MD5md5:cbe4a93324c4e1c1ac48bf86b38b4c94
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12.7 KiB | Model D-II, with disordered oxide, superlattice geometry |
Model-D-III.xyz
MD5md5:457926d4c1489966971f8d92a3fab5c9
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9.5 KiB | Model D-III, with disordered oxide, superlattice geometry |
Model-C-1.xyz
MD5md5:b4510a402d576a4517eb5056ea07ac07
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7.5 KiB | Model C-1, with crystalline oxide based on tridymite, single interface |
Model-C-2.xyz
MD5md5:f14d60bb3b704f3a9847193dda2632ef
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7.7 KiB | Model C-2, with crystalline oxide based on tridymite, single interface |
Model-C-3.xyz
MD5md5:bbbe21102fe3b11f2b13b84a18c603a3
|
7.6 KiB | Model C-3, with crystalline oxide based on tridymite, single interface |
Model-C-4.xyz
MD5md5:46f97318021ce1acf653737703b7d442
|
7.9 KiB | Model C-4, with crystalline oxide based on tridymite, single interface |
Model-C-5.xyz
MD5md5:c5d6b5e9f43a6b3e12718dab879d6dfd
|
6.7 KiB | Model C-5, with crystalline oxide based on beta-cristobalite, single interface |
Model-C-I.xyz
MD5md5:5d6c3255224c8d66821861f275989e55
|
5.3 KiB | Model C-I, with crystalline oxide based on beta-cristobalite, superlattice geometry |
Model-C-II.xyz
MD5md5:8eb9b14c37f0b4f704c3bdb286b023ad
|
5.1 KiB | Model C-II, with crystalline oxide based on beta-cristobalite, superlattice geometry |
2023.93 (version v1) [This version] | Jun 09, 2023 | DOI10.24435/materialscloud:qv-2j |