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<p>The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs<sub>2</sub>PtI<sub>6</sub> under strain effect were investigated. This Cs<sub>2</sub>PtI<sub>6</sub> compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of <i>R</i> (0) from 16.8% for unstrained Cs<sub>2</sub>PtI<sub>6</sub> to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs<sub>2</sub>PtI<sub>6</sub> as a candidate for solar water splitting, enhancing its efficacy in H<sub>2</sub>O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs<sub>2</sub>PtI<sub>6</sub> as a photocatalyst for converting CO<sub>2</sub> into valuable compounds like C<sub>2</sub>H<sub>4</sub>, CH<sub>3</sub>COOH, CH<sub>4</sub>, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs<sub>2</sub>PtI<sub>6</sub> for solar-driven chemical transformations, representing a significant stride in sustainable energy research.</p> Graphical abstract <p></p>

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Tensile strain effect on electronic and optical properties of lead-free vacancy-ordered double perovskites Cs2PtI6 for photocatalytic applications

  • 期刊论文

  • 发表日期：

    2025年4月27日

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  • Dj. Hemidi,
  • B. Rezini,
  • T. Seddik,
  • M. Batouche,
  • W. Ouerghui,
  • Jasim Mohammed Abbas,
  • Kareem Yusuf,
  • H. Ben Abdallah,
  • Sajal Biswas

摘要

The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs2PtI6 under strain effect were investigated. This Cs2PtI6 compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of R (0) from 16.8% for unstrained Cs2PtI6 to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs2PtI6 as a candidate for solar water splitting, enhancing its efficacy in H2O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs2PtI6 as a photocatalyst for converting CO2 into valuable compounds like C2H4, CH3COOH, CH4, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs2PtI6 for solar-driven chemical transformations, representing a significant stride in sustainable energy research.

Graphical abstract