Angelo Bongiorno^1*, Feliciano Giustino^1*, Alfredo Pasquarello^1*

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

* Corresponding authors emails: angelo.bongiorno@csi.cuny.edu, fgiustino@oden.utexas.edu, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:qv-2j [version v1]

Publication date: Jun 09, 2023

How to cite this record

Angelo Bongiorno, Feliciano Giustino, Alfredo Pasquarello, Model structures of the Si(100)-SiO₂ interface, Materials Cloud Archive 2023.93 (2023), doi: 10.24435/materialscloud:qv-2j.

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Description.pdf MD5md5:8b0413a6ab19b4d564e2ce5db99eaf41	104.8 KiB	README with description
Model-A.xyz MD5md5:3f6ba8c2e92063c3003a9400a98b8ee8	9.2 KiB	Model A, with disordered oxide, single interface
Model-Aprime.xyz MD5md5:25145e32002f7714e66086dcef6368fc	12.3 KiB	Model A', with disordered oxide, single interface
Model-B.xyz MD5md5:fc4e1e8394b7dc69cc1d25e4165202c8	12.8 KiB	Model B, with disordered oxide, single interface
Model-Bprime.xyz MD5md5:db728da57ba5d8c36e84631b9b2ccb4b	12.1 KiB	Model B', with disordered oxide, single interface
Model-C.xyz MD5md5:78e0bf59d49b1e7929ccc135c87a90a0	13.6 KiB	Model C, with disordered oxide, single interface
Model-Cprime.xyz MD5md5:565079c55c20be0f302ef13923e958ad	7.7 KiB	Model C', with disordered oxide, single interface
Model-D-I.xyz MD5md5:078c8e57b17a1e918b36a54798179fc4	12.5 KiB	Model D-I, with disordered oxide, superlattice geometry
Model-D-II.xyz MD5md5:cbe4a93324c4e1c1ac48bf86b38b4c94	12.7 KiB	Model D-II, with disordered oxide, superlattice geometry
Model-D-III.xyz MD5md5:457926d4c1489966971f8d92a3fab5c9	9.5 KiB	Model D-III, with disordered oxide, superlattice geometry
Model-C-1.xyz MD5md5:b4510a402d576a4517eb5056ea07ac07	7.5 KiB	Model C-1, with crystalline oxide based on tridymite, single interface
Model-C-2.xyz MD5md5:f14d60bb3b704f3a9847193dda2632ef	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

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External references

Keywords

atomic coordinates crystalline-amorphous transition structure density-functional theory EPFL SNSF