Pb6Ba3Si2S8I10:一种具有准二维结构和宽带隙的新型硫卤化物

IF 4.3 3区 材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-09-27 DOI:10.1039/D4DT02315C
Wang Zhao, Jiazheng Zhou, Linan Wang, Wenqi Jin, Yingying Kong, Yu Chu and Junjie Li
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引用次数: 0

摘要

铅基卤化物具有丰富的结构多样性和优异的性能。基于混合阴离子和降维相结合的策略,我们合理地设计了一种宽带隙铅基硫卤化物 Pb6Ba3Si2S8I10,并通过通量法在实验中制备了该化合物。该化合物结晶于 Rc 空间群,晶胞参数 a = 9.7925(2) Å、b = 9.7925(2) Å、c = 70.628(3) Å,由[SiS4]四面体和前所未有的[PbI5S2]多面体单元组成,形成了独特的准二维结构,丰富了铅基硫卤化物的化学和结构多样性。经测量,Pb6Ba3Si2S8I10 的实验带隙为 2.80 eV。根据统计分析,就我们所知,这是已知铅基硫卤化物中最大的实验光带隙。这些结果证明了高电正性钡原子在调节硫卤化物结构框架维度方面的可行性,并为通过混合阴离子和降维组合策略改变硫卤化物的结构和性质提供了新的见解。
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Pb6Ba3Si2S8I10: a new thiohalide with a quasi-two-dimensional structure and wide band gap†

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, Pb6Ba3Si2S8I10, has been rationally designed and synthesized experimentally by the flux method. The compound crystallizes in the Rc space group with cell parameters a = 9.7925(2) Å, b = 9.7925(2) Å, and c = 70.628(3) Å and is composed of [SiS4] tetrahedra and unprecedented [PbI5S2] 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 Pb6Ba3Si2S8I10 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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CiteScore
7.20
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4.30%
发文量
567
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