Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study

Umair Mumtaz, Muhammad Awais (), Hina Inam, Ahmed Althobaiti and Alshareef Mohammad
Additional contact information
Umair Mumtaz: Bahauddin Zakariya University
Muhammad Awais: Bahauddin Zakariya University
Hina Inam: University of Parma
Ahmed Althobaiti: Taif University
Alshareef Mohammad: Taif University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-13

Abstract: Abstract The structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I) have been systematically delved into within the density functional theory (DFT) framework. Structural stability was confirmed through the ground state energy $${(E}_{o})$$ ( E o ) and Born’s mechanical stability criteria, indicating that all compounds retain a stable cubic phase. Mechanical analysis, including Poisson ( $${\varvec{\upsilon}}$$ υ ) and Pough’s ratios $$(B/G)$$ ( B / G ) suggests the significant ductility, making them suitable for device fabrication. Electronic structure calculations reveal that the bandgap can be tuned via halide substitution, impacting their potential for optoelectronic applications. Optical properties such as absorption, reflectivity, and optical conductivity demonstrate enhanced light-harvesting capabilities, particularly for Cs0.5K0.5SnI3. These findings highlight the potential of potassium-doped tin-based perovskites as promising candidates for photovoltaics, light-emitting diodes, and optical sensors. Graphical abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00950-1 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:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00950-1

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

DOI: 10.1140/epjb/s10051-025-00950-1

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 ().