A first-principles study of quaternary thioiodides for stable lead-free solar cells

Chen, Ming; Dong, Xiaofeng; Luo, Weidong; Fang, Zhimin; Shan, Zhiwei; Liu, Shengzhong; Xu, Zhuo

doi:10.1039/d2tc04965a

“…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. , …”

mentioning

confidence: 99%

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

Roth,

Porter,

Horger

et al. 2024

Chem. Mater.

2

0

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Tin-based semiconductors are highly desirable materials for energy applications due to their low toxicity and biocompatibility relative to analogous lead-based semiconductors. In particular, tin-based chalcohalides possess optoelectronic properties that are ideal for photovoltaic and photocatalytic applications. In addition, they are believed to benefit from increased stability compared with halide perovskites. However, to fully realize their potential, it is first necessary to better understand and predict the synthesis and phase evolution of these complex materials. Here, we describe a versatile solution-phase method for the preparation of the multinary tin chalcohalide semiconductors Sn 2 SbS 2 I 3 , Sn 2 BiS 2 I 3 , Sn 2 BiSI 5 , and Sn 2 SI 2 . We demonstrate how certain thiocyanate precursors are selective toward the synthesis of chalcohalides, thus preventing the formation of binary and other lower order impurities rather than the preferred multinary compositions. Critically, we utilized 119 Sn ssNMR spectroscopy to further assess the phase purity of these materials. Further, we validate that the tin chalcohalides exhibit excellent water stability under ambient conditions, as well as remarkable resistance to heat over time compared to halide perovskites. Together, this work enables the isolation of lead-free, stable, direct band gap chalcohalide compositions that will help engineer more stable and biocompatible semiconductors and devices.

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“…3,4,5 In the search for alternatives, chalcohalides are quickly gaining attention as semiconductors for multiple applications. 6,7,8,9,10,11,12,13 For example, quaternary lead-free Sn2PnS2I3 (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). 14,15,16,17,18,19 Following their original discovery and crystallographic determination, these materials have earned renewed interest in photovoltaics, thermoelectrics, and catalysis applications.…”

mentioning

confidence: 99%

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

Roth,

Porter,

Horger

et al. 2024

Preprint

0

View full text Add to dashboard Cite

Tin-based semiconductors are highly desirable materials for energy applications due to their low toxicity and bio-compatibility relative to analogous lead-based semiconductors. In particular, tin-based chalcohalides possess optoelectronic properties that are ideal for photovoltaic and photocatalytic applications. In addition, they are believed to benefit from increased stability compared to halide perovskites. However, to fully realize their potential, it is first necessary to better understand and predict the synthesis and phase evolution of these complex materials. Here, we describe a versatile solution-phase method for the preparation of the multinary tin chalcohalide semiconductors Sn2SbS2I3, Sn2BiS2I3, Sn2BiSI5, and Sn2SI2. We demonstrate how certain thiocyanate precursors are selective toward the synthesis of chalcohalides, thus preventing the formation of binary and other lower order impurities rather than the preferred multinary compositions. Critically, we utilize 119Sn ssNMR spectroscopy to further assess the phase purity of these materials. Further, we validate that the tin chalcohalides exhibit excellent water stability under ambient conditions, as well as remarkable resistance to heat over time compared to halide perovskites. Together, this work enables the isolation of lead-free, stable, direct band gap chalcohalide compositions that will help engineer more stable and biocompatible semiconductors and devices.

show abstract

“…3,4,5 In the search for alternatives, chalcohalides are quickly gaining attention as semiconductors for multiple applications. 6,7,8,9,10,11,12,13 For example, quaternary lead-free Sn2PnS2I3 (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). 14,15,16,17,18,19 Following their original discovery and crystallographic determination, these materials have earned renewed interest in photovoltaics, thermoelectrics, and catalysis applications.…”

mentioning

confidence: 99%

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

Roth,

Porter,

Horger

et al. 2024

Preprint

0

View full text Add to dashboard Cite

Tin-based semiconductors are highly desirable materials for energy applications due to their low toxicity and bio-compatibility relative to analogous lead-based semiconductors. In particular, tin-based chalcohalides possess optoelectronic properties that are ideal for photovoltaic and photocatalytic applications. In addition, they are believed to benefit from increased stability compared to halide perovskites. However, to fully realize their potential, it is first necessary to better understand and predict the synthesis and phase evolution of these complex materials. Here, we describe a versatile solution-phase method for the preparation of the multinary tin chalcohalide semiconductors Sn2SbS2I3, Sn2BiS2I3, Sn2BiSI5, and Sn2SI2. We demonstrate how certain thiocyanate precursors are selective toward the synthesis of chalcohalides, thus preventing the formation of binary and other lower order impurities rather than the preferred multinary compositions. Critically, we utilize 119Sn ssNMR spectroscopy to further assess the phase purity of these materials. Further, we validate that the tin chalcohalides exhibit excellent water stability under ambient conditions, as well as remarkable resistance to heat over time compared to halide perovskites. Together, this work enables the isolation of lead-free, stable, direct band gap chalcohalide compositions that will help engineer more stable and biocompatible semiconductors and devices.

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A first-principles study of quaternary thioiodides for stable lead-free solar cells

Abstract: The organic-inorganic hybrid halide perovskites have recently attracted enormous interests as photovoltaic materials because of their superior solar cell performance and straightforward fabrication. Unfortunately, the poor stability and the Pb-related...

Cited by 3 publications

References 48 publications

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

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

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

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

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