Multifunctional double perovskites Cs2BI6 (B = Ti, Ge, Se, Sn, and Te) for solar energy harvesting: photovoltaic, photocatalytic, and thermoelectric pathways

Mihade El Akkel and Hamid Ez-Zahraouy

Energy, 2025, vol. 335, issue C

Abstract: The following work utilizes density functional theory (DFT) to examine the photovoltaic, photocatalytic, and thermoelectric performance of five multifunctional vacancy-ordered double perovskites: Cs2TiI6, Cs2GeI6, Cs2SeI6, Cs2SnI6, and Cs2TeI6. The study analyzes the structural, elastic, electronic, optical, photovoltaic, photocatalytic, and thermoelectric characteristics. This investigation was conducted using the WIEN2k software with the GGA-mBJ approximation. The photovoltaic performance of the materials was assessed by calculating the power conversion efficiency (PCE) based on the Shockley-Queisser (S-Q) and the Spectroscopic Limited Maximum Efficiency (SLME) models. The water splitting potential was evaluated by computing the solar-to-hydrogen efficiency (STH). At the same time, the thermoelectric performance was quantified by calculating various parameters, focusing on the Figure of Merit (ZT). The findings indicate that Cs2TiI6 is a good choice as a solar cell absorber with a PCE of 29.84 according to the SLME approximation. Cs2SeI6, Cs2SnI6, and Cs2TeI6 are highly suitable for water splitting. Cs2TiI6 is the best candidate for CO2 photoreduction at pH = 0. Finally, Cs2SnI6 and Cs2TiI6 are the best for thermoelectric conversion with a ZT value of 0.768. This investigation highlights the potential of multifunctional double perovskites for photovoltaic, photocatalytic, and thermoelectric applications, offering promising prospects for next-generation energy solutions.

Keywords: Solar hydrogen production; Solar cell absorber; Thermoelectric conversion; CO2 photoreduction; Double perovskites; DFT (search for similar items in EconPapers)
Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0360544225035704
Full text for ScienceDirect subscribers only

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:eee:energy:v:335:y:2025:i:c:s0360544225035704

DOI: 10.1016/j.energy.2025.137928

Access Statistics for this article

Energy is currently edited by Henrik Lund and Mark J. Kaiser

More articles in Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().