https://doi.org/10.1140/epjb/s10051-025-00868-8
Regular Article - Computational Methods
Electronic structure and optical property of Cd
Y
SnO4 using the first-principles calculation
1
People’s Education Press, 100081, Beijing, China
2
School of Materials Science and Engineering, Beihang University, 100191, Beijing, China
3
College of Materials Science and Engineering, Fuzhou University, 350108, Fuzhou, China
Received:
14
November
2024
Accepted:
14
January
2025
Published online:
29
January
2025
The electronic structure and optical properties of Cd2-xYxSnO4 are studied using the first-principle calculation within the generalized-gradient approximation and the Coulomb repulsion effect. Three defect models are constructed by Y atom occupying Cd sites. The energy band shows that the 4d electrons of Y atom mainly affect the bottom of conduction band. The density of state reveals that the 4d state of Y atom hybridizes with the O 2p and Cd 5s states at the bottom of conduction band. With the increment of the substitution numbers, Y 4d states increases gradually to enhance the hybrid intensity. The average effective mass of Cd1.875Y0.125SnO4 model attains 0.352m0, which is lower than 0.484m0 of Cd2SnO4. It indicates that the conductivity of Cd2SnO4 is improved by Y occupying Cd site. Moreover, the absorption edges of Cd1.9375Y0.0625SnO4 and Cd1.875Y0.125SnO4 models blueshift to induce optical transmittance reaching about 90% in the visible light region. Therefore, Cd1.875Y0.125SnO4 can be applied to prepare a short wavelength optical device in future.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.