Computational determination of La substitution in promising XO2 (X = Ce, Zr, Sn): emerging materials for optoelectronic applications

Muhammad Moin (), Abdul Waheed Anwar, Mehrunisa Babar, Anwar Ali and R. Bilal
Additional contact information
Muhammad Moin: University of Engineering and Technology
Abdul Waheed Anwar: University of Engineering and Technology
Mehrunisa Babar: University of Engineering and Technology
Anwar Ali: University of Engineering and Technology
R. Bilal: University of Engineering and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2024, vol. 97, issue 2, 1-13

Abstract: Abstract 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. Graphical abstract

Date: 2024
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-024-00657-9 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:97:y:2024:i:2:d:10.1140_epjb_s10051-024-00657-9

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-024-00657-9

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().