Screening Mixed-Metal Sn₂M(III)Ch₂X₃ Chalcohalides for Photovoltaic Applications

Abstract

Quaternary mixed-metal chalcohalides (Sn 2 M(III)Ch 2 X 3 ) are emerging as promising lead-free, perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn 2 SbS 2 I 3 -based device, we used density functional theory to identify lead-free Sn 2 M(III)Ch 2 X 3 materials that are structurally and energetically stable within Cmcm, Cmc2 1 , and P2 1 /c space groups and have a band gap in the range of 0.7−2.0 eV to cover outdoor and indoor photovoltaic applications. A total of 27 Sn 2 M(III)Ch 2 X 3 materials were studied, including Sb, Bi, and In for the M(III)-site, S, Se, and Te for the Ch-site, and Cl, Br, and I for the X-site. We identified 12 materials with a direct band gap that meet our requirements, namely, Sn

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

“…136 Finally, OPTIMADE has found application in materials discovery, where it was used in ref. 54 to assess the novelty of predicted structures in a high-throughput study on quaternary mixed metal chalcohalide perovskites using the client. 36 As these structures were ingested into an OPTIMADE-compliant database, in this case NOMAD, 111 any future OPTIMADE queries for novelty in this chemical space will yield the results of this study.…”

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

“…Finally, OPTIMADE has found application in materials discovery, where it was used in Ref. 54 to assess the novelty of a predicted structures in a highthroughput study on quaternary mixed metal chalcohalide perovskites using the optimade-python-tools client 37 . As these structures were ingested into an OPTIMADE-compliant database, in this case NO-MAD 111 , any future OPTIMADE queries for novelty in this chemical space will yield the results of this study.…”

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

“…In the search for alternatives, chalcohalides are quickly gaining attention as semiconductors for multiple applications. − For example, quaternary lead-free Sn 2 PnS 2 I 3 (where Pn = Sb or Bi) chalcohalides display some of the most desirable features of chalcogenide and halide materials, including direct, visible band gaps (<1.6 eV). − Following their original discovery and crystallographic determination, these materials have earned renewed interest in photovoltaics, thermoelectrics, and catalysis applications. − Furthermore, based on preliminary solar devices, tin chalcohalides are believed to exhibit inherently high stability and power conversion efficiency (PCEs), highlighting their potential as valuable materials for energy conversion. , …”