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

Pascal Henkel; Jingrui Li; G. Krishnamurthy Grandhi; Paola Vivo,; Patrick Rinke

arXiv:2306.17745·cond-mat.mtrl-sci·September 28, 2023·2 cites

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

Pascal Henkel, Jingrui Li, G. Krishnamurthy Grandhi, Paola Vivo,, Patrick Rinke

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TL;DR

This study uses density functional theory to identify stable, lead-free Sn$_2$BCh$_2$X$_3$ chalcohalides with suitable band gaps for photovoltaic applications, discovering 12 promising new compositions and potential alloying strategies.

Contribution

First comprehensive computational screening of Sn$_2$BCh$_2$X$_3$ chalcohalides for photovoltaic use, identifying new stable, lead-free materials with optimal band gaps.

Findings

01

12 materials with suitable direct band gaps identified

02

9 out of 12 are new compositions

03

P2$_1$/c is the most stable structure

Abstract

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 $_{3}$ ,…

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Taxonomy

TopicsChalcogenide Semiconductor Thin Films · Perovskite Materials and Applications · Conducting polymers and applications