AI Article Synopsis
- Pb-based chalcogenides are diverse in structure and properties, leading to the design of a new compound, PbBaSiSI, using a method that combines mixed anion and dimensional reduction.
- PbBaSiSI features a unique quasi-two-dimensional structure formed by [SiS] tetrahedra and [PbIS] polyhedral units, with specific cell parameters indicating its crystallographic properties.
- The compound has an experimental optical band gap of 2.80 eV, the largest among known Pb-based thiohalides, showcasing the potential of using Ba atoms to influence the structural characteristics of thiohalides.
Article Abstract
Pb-based chalcogenides display abundant structural diversity and distinguished properties. Based on a mixed anion and dimensional reduction combined strategy, a wide band gap Pb-based thiohalide, PbBaSiSI, has been rationally designed and synthesized experimentally by the flux method. The compound crystallizes in the 3̄ space group with cell parameters = 9.7925(2) Å, = 9.7925(2) Å, and = 70.628(3) Å and is composed of [SiS] tetrahedra and unprecedented [PbIS] polyhedral units, resulting in a unique quasi-two-dimensional structure, which enriches the chemical and structural diversity of Pb-based thiohalides. The experimental band gap of PbBaSiSI was determined to be 2.80 eV. Based on statistical analyses and to the best of our knowledge, it is the largest experimental optical band gap among the known Pb-based thiohalides. The results demonstrate the feasibility of using highly electropositive Ba atoms to regulate the dimensions of the structural framework of thiohalides and give new insights into the structure and property modifications of thiohalides by the mixed anion and dimensional reduction combined strategy.
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| http://dx.doi.org/10.1039/d4dt02315c | DOI Listing |
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