Journal
JOURNAL OF TAIBAH UNIVERSITY FOR SCIENCE
Volume 16, Issue 1, Pages 155-162Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/16583655.2022.2035927
Keywords
Perovskites; solar cells; optoelectronics; structural stability; Debye temperature
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Funding
- Princess Nourah bint Abdulrahman University Researchers Supporting Project, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia [PNURSP2022R29]
- King Khalid University [R.G.P2/239/43]
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The electronic, mechanical, and optical characteristics of Cs2SeX6 (X = Cl, Br, I) were investigated using density functional theory (DFT) analysis. The results showed that these materials have good structural stability, thermodynamic stability, and mechanical stability. By tuning the composition, the bandgap and absorption region can be adjusted, making them potentially useful for solar cells and optoelectronic applications.
The variant double perovskites are considered novel materials for solar cells and optoelectronic applications. Here, we explored electronic, mechanical, and optical characteristics of Cs2SeX6 (X = Cl, Br, I) by density functional theory (DFT) analysis. The tolerance factor between 0.97-1.0 signifies the structural stability of the investigated compounds while thermodynamic and mechanical stabilities were ensured by positive frequencies of phonon dispersion as well as elastic constants. Moreover, the Poisson and Pugh's ratios are explored for brittle and ductile behavior. The Debye and melting temperatures have also been reported through mechanical analysis. The tuning of the bandgap takes place from 3.10 to 2.64 eV and then 1.15 eV by substitution of Cl with Br and I, respectively. The optical spectra show a shift in absorption region from ultraviolet-to-visible. In addition, the low light reflection and optical energy loss range (0.0-3.0 eV) promises potential of the studied potential for solar cells and optoelectronics uses.
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