Screening Mixed-Metal Sn$_2$M(III)Ch$_2$X$_3$ Chalcohalides for Photovoltaic Applications

Quaternary mixed-metal chalcohalides (Sn $_{2}$ BCh $_{2}$ X $_{3}$ ) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn $_{2}$ BCh $_{2}$ X $_{3}$ -based device, we used density functional theory to identify lead-free Sn $_{2}$ BCh $_{2}$ 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 to 2.0 eV to cover out- and indoor photovoltaic applications. A total of 27 Sn $_{2}$ BCh $_{2}$ X $_{3}$ materials were studied, including Sb, Bi, In for B-site, S, Se, Te for Ch-site and Cl, Br, I for X-site. We identified 12 materials with a direct band gap that meet our requirements, namely: Sn $_{2}$ InS $_{2}$ Br $_{3}$ , Sn $_{2}$ InS $_{2}$ I $_{3}$ , Sn $_{2}$ InSe $_{2}$ Cl $_{3}$ , Sn $_{2}$ InSe $_{2}$ Br $_{3}$ , Sn $_{2}$ InTe $_{2}$ Br $_{3}$ , Sn $_{2}$ InTe $_{2}$ Cl $_{3}$ , Sn $_{2}$ SbS $_{2}$ I $_{3}$ , Sn $_{2}$ SbSe $_{2}$ Cl $_{3}$ , Sn $_{2}$ SbSe $_{2}$ I $_{3}$ , Sn $_{2}$ SbTe $_{2}$ Cl $_{3}$ , Sn $_{2}$ BiS $_{2}$ I $_{3}$ and Sn $_{2}$ BiTe $_{2}$ Cl $_{3}$ . A database scan reveals that 9 out of 12 are new compositions. For all 27 materials, P2 $_{1}$ /c is the thermodynamically preferred structure, followed by Cmc2 $_{1}$ . In Cmcm and Cmc2 $_{1}$ mainly direct gaps occur, whereas mostly indirects in P2 $_{1}$ /c. To open up the possibility of band gap tuning in the future, we identified 12 promising Sn $_{2}$ B $_{1 - a}$ B $_{a}^{'}$ Ch $_{2 - b}$ Ch $_{b}^{'}$ X $_{3 - c}$ X $_{c}$ alloys which fulfill our requirements and additional 69 materials by combining direct and indirect band gap compounds.

Screening Mixed-Metal Sn $_{2}$ M(III)Ch $_{2}$ X $_{3}$ Chalcohalides for Photovoltaic Applications

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Screening Mixed-Metal Sn $_{2}$ M(III)Ch $_{2}$ X $_{3}$ Chalcohalides for Photovoltaic Applications

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Screening Mixed-Metal Sn22​M(III)Ch22​X33​ Chalcohalides for Photovoltaic Applications

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Screening Mixed-Metal Sn22​M(III)Ch22​X33​ Chalcohalides for Photovoltaic Applications

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Screening Mixed-Metal Sn $_{2}$ M(III)Ch $_{2}$ X $_{3}$ Chalcohalides for Photovoltaic Applications

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Screening Mixed-Metal Sn $_{2}$ M(III)Ch $_{2}$ X $_{3}$ Chalcohalides for Photovoltaic Applications

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