https://doi.org/10.1140/epjb/s10051-024-00657-9
Regular Article - Computational Methods
Computational determination of La substitution in promising XO2 (X = Ce, Zr, Sn): emerging materials for optoelectronic applications
Department of Physics, University of Engineering and Technology, Lahore, Pakistan
Received:
22
August
2023
Accepted:
2
February
2024
Published online:
19
February
2024
Cerium dioxide (CeO2), zirconium dioxide (ZrO2) and tin dioxide (SnO2) also known as ceria, are fascinating materials with a wide range of applications due to their unique properties. To investigate the doping response of La in of XO2 (X = Ce, Zr, Sn) generalized gradient approximation (GGA-PBEsol) based on CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential (USP) plane wave method is used. The incorporation of La in pure material shows a significant reduction of band gap and enhances the conductivity of the material. The bandgap narrowing primes to the maximum optical absorption in the visible light region. To assess the mechanical stability, the elastic responses, including the bulk Poisson's ratios, and Young's modulus calculate the significant hardness and ductile nature of the materials. The nature of the materials for optoelectronic applications, such as solar cells, is evident in the optical characteristics, including real and fictitious components of the dielectric constant, refractive index, absorption, and energy loss function. The computation of the structural, electronic, mechanical, and optical responses validates its significance for optoelectronic applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024. 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.
