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Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging aspromising lead-free perovskite-inspired photovoltaic absorbers. Motivated byrecent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used densityfunctional theory to identify lead-free Sn$_2$BCh$_2$X$_3$ materials that arestructurally and energetically stable within Cmcm, Cmc2$_1$ and P2$_1$/c spacegroups and have a band gap in the range of 0.7 to 2.0 eV to cover out- andindoor photovoltaic applications. A total of 27 Sn$_2$BCh$_2$X$_3$ materialswere 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 meetour 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$_3$ andSn$_2$BiTe$_2$Cl$_3$. A database scan reveals that 9 out of 12 are newcompositions. For all 27 materials, P2$_1$/c is the thermodynamically preferredstructure, 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 gaptuning in the future, we identified 12 promisingSn$_2$B$_{1-{a}}$B$'_{a}$Ch$_{2-{b}}$Ch$'_{b}$X$_{3-{c}}$X$_{c}$ alloys whichfulfill our requirements and additional 69 materials by combining direct andindirect band gap compounds.

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