https://doi.org/10.1140/epjb/s10051-025-00918-1
Regular Article - Solid State and Materials
Structural and electronic properties of CaTiO3 polymorphs and 2D-derived systems: a theoretical investigation
1
Department of Civil and Environmental Engineering (DICA), Università degli Studi di Perugia, Via G. Duranti 93, 06125, Perugia, Italy
2
Institut de Ciència de Materials de Barcelona, ICMAB–CSIC, Campus UAB, 08193, Bellaterra, Spain
3
Centro S3, CNR-Istituto Nanoscienze, Via G. Campi 213/a, 41125, Modena, Italy
4
CIRIAF—Interuniversity Research Centre, University of Perugia, Perugia, Italy
5
CNR-SCITEC, 06123, Perugia, Italy
a
rrurali@icmab.es
b
giacomo.giorgi@unipg.it
Received:
27
January
2025
Accepted:
4
April
2025
Published online:
26
April
2025
Oxide perovskite materials exhibit intriguing optical and electrical properties that are widely exploited in ceramics and optoelectronic devices. With particular emphasis on its application for photocatalysis, this study aims to theoretically characterize the structural and electronic features of CaTiO3, both as a stand-alone material and as a possible component in heterostructures. By means of a campaign of ab-initio calculations, we have revised the polymorphic nature of the material through an extensive analysis of its structural and electronic properties. Although standard DFT clearly confirms its intrinsic underestimation in predicting the excited state properties, by applying the recently introduced DFT
method to the bandgap and dispersion calculations, we find very good agreement with experimental reported data. Finally, we include the investigation of dimensionally reduced CaTiO3-based surfaces and nanosheets, opening the way to interesting possibilities for additional novel supports and photocatalysts with unique features.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-00918-1.
© The Author(s) 2025
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