aalto1 untyped-item.component.html
Screening Mixed-Metal Sn2M(III)Ch2X3 Chalcohalides for Photovoltaic Applications
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Chemistry of Materials, Volume 35, issue 18, pp. 7761–7769
Abstract
Quaternary mixed-metal chalcohalides (Sn2M(III)Ch2X3) are emerging as promising lead-free, perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn2SbS2I3-based device, we used density functional theory to identify lead-free Sn2M(III)Ch2X3 materials that are structurally and energetically stable within Cmcm, Cmc21, and P21/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 Sn2M(III)Ch2X3 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, Sn2InS2Br3, Sn2InS2I3, Sn2InSe2Cl3, Sn2InSe2Br3, Sn2InTe2Br3, Sn2InTe2Cl3, Sn2SbS2I3, Sn2SbSe2Cl3, Sn2SbSe2I3, Sn2SbTe2Cl3, Sn2BiS2I3, and Sn2BiTe2Cl3. A database scan reveals that 9 of 12 are new compositions. For all 27 materials, P21/c is the thermodynamically preferred structure, followed by Cmc21. In Cmcm and Cmc21, mainly direct gaps occur, whereas indirect gaps occur in P21/c. To open up the possibility of band gap tuning in the future, we identified 12 promising Sn2M(III)1–aM(III)′aCh2–bCh′bX3–cX′c alloys, which fulfill our requirements, and an additional 69 materials by combining direct and indirect band gap compounds.
Description
Keywords
Other note
Citation
Henkel, P, Li, J, Krishnamurthy Grandhi, G, Vivo, P & Rinke, P 2023, 'Screening Mixed-Metal Sn2M(III)Ch2X3 Chalcohalides for Photovoltaic Applications', Chemistry of Materials, vol. 35, no. 18, pp. 7761–7769. https://doi.org/10.1021/acs.chemmater.3c01629