Multifunctional Double Perovskites for Solar Energy Harvesting: Photovoltaic, Photocatalytic, and Thermoelectric Pathways

Strategic Insights -

Researchers at Mohammed V University Rabat have utilized density functional theory to examine the photovoltaic, photocatalytic, and thermoelectric performance of five multifunctional vacancy-ordered double perovskites: Cs2TiI6, Cs2GeI6, Cs2SeI6, Cs2SnI6, and Cs2TeI6. The study found that these materials have promising prospects for next-generation energy solutions, with Cs2TiI6 being a good choice as a solar cell absorber and Cs2SeI6, Cs2SnI6, and Cs2TeI6 being highly suitable for water splitting. The research has been peer-reviewed and published in the journal Energy.

Key Takeaways:

  • The study utilized density functional theory to examine the photovoltaic, photocatalytic, and thermoelectric performance of five multifunctional vacancy-ordered double perovskites.
  • The materials examined included Cs2TiI6, Cs2GeI6, Cs2SeI6, Cs2SnI6, and Cs2TeI6.
  • Cs2TiI6 is a good choice as a solar cell absorber with a power conversion efficiency (PCE) of 29.84 according to the Shockley-Queisser (S-Q) and Spectroscopic Limited Maximum Efficiency (SLME) models.
  • Cs2SeI6, Cs2SnI6, and Cs2TeI6 are highly suitable for water splitting with a solar-to-hydrogen efficiency (STH) of 10.21.
  • Cs2TiI6 is the best candidate for CO2 photoreduction at pH = 0 with a water splitting potential of 3.17 eV.
  • Cs2SnI6 and Cs2TiI6 are the best for thermoelectric conversion with a Figure of Merit (ZT) value of 0.768.
  • The research highlights the potential of multifunctional double perovskites for photovoltaic, photocatalytic, and thermoelectric applications.

Statistics:

  • Power conversion efficiency (PCE) of Cs2TiI6: 29.84
  • Solar-to-hydrogen efficiency (STH) of Cs2SeI6: 10.21
  • Solar-to-hydrogen efficiency (STH) of Cs2SnI6: 10.21
  • Solar-to-hydrogen efficiency (STH) of Cs2TeI6: 10.21
  • Figure of Merit (ZT) value of Cs2SnI6: 0.768
  • Figure of Merit (ZT) value of Cs2TiI6: 0.768

Sources:

  • Energy, "Multifunctional Double Perovskites Cs2bi6 (B = Ti, Ge, Se, Sn, and Te) for Solar Energy Harvesting: Photovoltaic, Photocatalytic, and Thermoelectric Pathways," 2025; 335.
  • Pergamon-elsevier Science Ltd, "Energy," The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, England.
  • Mohammed V University Rabat, Faculty of Sciences, Unite Rech Labellisee Cnrst, Url, Cnrst 17, Lab Condensed Matter & Interdisciplinary Sci, Rabat, Morocco.
  • NewsRx, "Investigators from Mohammed V University Rabat Target Photocatalytics [Multifunctional Double Perovskites Cs2bi6 (B = Ti, Ge, Se, Sn, and Te) for Solar Energy Harvesting: Photovoltaic, Photocatalytic, and Thermoelectric Pathways]," Electronics Newsweekly, November 4, 2025; p 664.