DFT studies on PbO2 and binary PbO2/SnO2 thin films
Abstract: Periodic quantum mechanics DFT calculations have been employed to investigate surface and electronic properties of β-PbO2 thin films and binary β-PbO2/SnO2 thin films with crystallographic planes (001), (010), (101), and (110) in both cases. The results show significant increases in the band gap energy of the pure PbO2 films compared to that of the bulk, due to a marked increase in the minimum energy of the conduction band. The relative surface stability follows the sequence (110) > (101) > (010) > (001). The surfaces become more unstable, and with a more accentuated ionic character after coating with SnO2, however, the relative stability of the surfaces does not change. Thus, the preferential growth direction and the crystalline shape of the coated films are maintained. The SnO2 coating causes significant changes in the band gap, with increases in the films with (001) and (010) surfaces, while a decrease is noticed in the band gap energy of the films with (110) and (101) surfaces.
Author(s): Fabris, G. S. L.; Azevedo, D. H. M.; Alves, A. C.; Paskocimas, C. A.; Sambrano, J. R.; Cordeiro, J. M. M.
Physica E: Low-dimensional Systems and Nanostructures
Published: February 2022, Volume 136, 115037
DOI: https://doi.org/10.1016/j.physe.2021.115037
CDMF
The CDMF, hosted at the Federal University of São Carlos (UFSCar), is one of the Research, Innovation and Dissemination Centers (RIDC) supported by the São Paulo State Research Support Foundation (Fapesp), and also receives investment from the National Council Scientific and Technological Development (CNPq), from the National Institute of Science and Technology of Materials in Nanotechnology (INCTMN).
