Defects, (Sb, Er) Dopant Interactions, and Band Gap Engineering in Cs2AgInCl6 Double Perovskites
Abstract In this work, the double perovskite Cs2AgInCl6 and its Sb3+- and Er3+-doped powders have been studied to understand how defects and dopants influence optical characteristics. Incomplete AgCl incorporation creates Vk and F centers, as well as defect-related In+ and Ag– states, leading to photoluminescence (PL) bands at approximately 440, 610, and 630 nm, with the dominant peak at 630 nm. Cs2AgInCl6 exhibits a direct band gap of 4.29 eV, which is reduced by chlorine vacancies. Sb3+ doping results in weak PL, whereas Er3+ introduces visible-near-infrared (Vis-NIR) emission (525–1520 nm). Density functional theory (DFT) supports these observations, predicting a direct 4.42 eV gap for Cs2AgInCl6, narrowed by chlorine cation defects (3.3–3.9 eV), Sb3+ (3.41 eV), and Er3+ (3.97 eV) incorporation. Overall, the findings suggest that emission efficiency is limited by complex defect-dopant interactions; however, band gap tuning through doping indicates potential applications for wide-range photodetection.
Authors
- M. Makowska-Janusik (ORCID: https://orcid.org/0000-0002-0946-0025)
- Galina Gurieva (ORCID: https://orcid.org/0000-0001-8609-1043)
- Andreas Eich (ORCID: https://orcid.org/0000-0002-0828-9385)
- Karina Valentynivna Lamonova (ORCID: https://orcid.org/0000-0002-2388-4326)
- Susan Schorr (ORCID: https://orcid.org/0000-0002-6687-614X)
- Oleg Yu Khyzhun (ORCID: https://orcid.org/0000-0002-2403-8607)
- Inna A. Ivashchenko (ORCID: https://orcid.org/0000-0001-9724-0737)
- Beata Szreniawa
- Volodymyr Olexsandrovych Yukhymchuk (ORCID: https://orcid.org/0000-0002-5218-9154)
- Katarzyna Matras‐Postołek (ORCID: https://orcid.org/0000-0001-5665-6090)
- Marcin Nyk (ORCID: https://orcid.org/0000-0002-0329-4038)
- Wojciech Piotrowski (ORCID: https://orcid.org/0000-0002-8155-2688)
- Lubomir D. Gulay
- Natalya Kurgan
Institutions
- Wrocław University of Science and Technology (PL)
- Jan Długosz University (PL)
- National Academy of Sciences of Ukraine (UA)
- Cracow University of Technology (PL)
- Helmholtz-Zentrum Berlin für Materialien und Energie (DE)
- Lesya Ukrainka Volyn National University (UA)
- V.E. Lashkaryov Institute of Semiconductor Physics (UA)
- Institute of Geological Sciences (AM)
Publication Details
- Journal
- The Journal of Physical Chemistry C
- Published
- 2026-09-28
- DOI
- https://doi.org/10.1021/acs.jpcc.6c03164
- Primary Topic
- Perovskite Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00