Reducing Dark Conductivity of Cesium Tin Halide Perovskites with Donor Doping

Journal Article · 07 May 2025 · PRX Energy

DOI: https://doi.org/10.1103/PRXEnergy.4.023006 · OSTI ID:2565084

Lyons, John L. ; Swift, Michael W. ; Janotti, Anderson; Kanatzidis, Mercouri G.

The inorganic tin halide perovskites (such as ${\mathrm{Cs}\mathrm{Sn}\mathrm{Br}}_3$ and ${\mathrm{Cs}\mathrm{Sn}\mathrm{I}}_3$ ) exhibit high hole concentrations, which have been attributed to the presence of intrinsic defects such as cation vacancies. Despite their promise as photovoltaic materials, this high intrinsic conductivity limits deployment. Using hybrid density functional theory, we examine the impact of these intrinsic defects on the electronic properties of ${\mathrm{Cs}\mathrm{Sn}\mathrm{Br}}_3$ and ${\mathrm{Cs}\mathrm{Sn}\mathrm{I}}_3$ . We find that tin and cesium vacancies have low formation energies, especially under $\mathrm{Sn}$ -poor conditions, in agreement with prior work, and that the presence of these native acceptor defects can lead to high hole concentrations. However, effective donor doping of these systems can be obtained via $\mathrm{Sc}$ or $\mathrm{Y}$ incorporation. These impurities substitute on the $\mathrm{Sn}$ site, where they act as single donors. By examining the formation energy of these dopants versus the native defects, we show that $\mathrm{Sc}$ or $\mathrm{Y}$ doping should lead to a strong compensation, reducing hole concentrations under $\mathrm{Sn}$ -rich conditions. Published by the American Physical Society 2025

• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: SC0024422
• OSTI ID: 2565084
• Journal Information: PRX Energy, Journal Name: PRX Energy Journal Issue: 2 Vol. 4; ISSN 2768-5608
• Publisher: American Physical SocietyCopyright Statement
• Country of Publication: United States
• Language: English