First-principles investigation of interfacial reconstruction in epitaxial SrTiO3/Si photocathodes.

Tong, W. Y.; Bousquet, Eric; Spreitzer, M.; Ghosez, Philippe

doi:10.1021/acs.jpcc.2c04361

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First-principles investigation of interfacial reconstruction in epitaxial SrTiO3/Si photocathodes.

Tong, W. Y.; Bousquet, Eric; Spreitzer, M. et al.

2022 • In Journal of Physical Chemistry. C, Nanomaterials and interfaces, 126, p. 1813

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https://hdl.handle.net/2268/296868

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10.1021/acs.jpcc.2c04361

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Keywords :

first-principles; interfacial reconstruction; epitaxial SrTiO3/Si; photocathodes

Disciplines :

Physics

Author, co-author :

Tong, W. Y.

Bousquet, Eric ; Université de Liège - ULiège > Département de physique ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Spreitzer, M.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Language :

English

Title :

First-principles investigation of interfacial reconstruction in epitaxial SrTiO3/Si photocathodes.

Publication date :

2022

Journal title :

Journal of Physical Chemistry. C, Nanomaterials and interfaces

ISSN :

1932-7447

eISSN :

1932-7455

Publisher :

American Chemical Society, Washington, United States - District of Columbia

Volume :

126

Pages :

1813

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique

Funding text :

P.G. thanks Gian-Marco Rignanese for useful discussions. W.- Y.T. and E.B. acknowledge individual support from the F.R.S.- FNRS Belgium. M.S. acknowledges funding from Slovenian Research Agency (grant nos. N2-0176, N2-0187, and P2- 0091). This work was also supported by the SIOX project from ERA.NET and the PROMOSPAN PDR grant from the F.R.S.- FNRS Belgium. The authors acknowledge access to the CECI supercomputer facilities funded by the F.R.S-FNRS (grant no. 2.5020.1) and to the Tier-1 supercomputer of the Federation Wallonie-Bruxelles funded by the Walloon region (grant no. 1117545).

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