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Electrostatic Control of Electronic Structure in Modular Inorganic Crystals
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2024-12-19 , DOI: 10.1021/jacs.4c13637
Kanta Ogawa, Aron Walsh

The rules that govern structure and bonding, established for elemental solids and simple compounds, are challenging to apply to more complex crystals formed of polyatomic building blocks, such as layered or framework materials. Whether these modular building blocks are electrically neutral or charged influences the physical properties of the resulting crystal. Despite the prevalence of alternating charged units, their effects on the electronic structure remain unclear. We demonstrate how the distribution of charged building blocks, driven by differences in the electrostatic potential, governs the electronic band energies formed in layered crystals. This coarse-grained model predicts the spatially separated valence and conduction band edges observed in the metal-oxyhalide Ba2Bi3Nb2O11Cl and explains observed property trends in the Sillén–Aurivillius crystal system. Moreover, the general nature of the model allows for extension to other modular structure types, illustrated for Sillén and Ruddlesden–Popper layered compounds, and can support the rational design of electronic properties in diverse materials.

中文翻译:


模块化无机晶体中电子结构的静电控制



为元素固体和简单化合物建立的控制结构和键合的规则,很难应用于由多原子构建单元形成的更复杂的晶体,例如分层或框架材料。这些模块化构建块是电中性还是带电会影响所得晶体的物理特性。尽管交替充电单元很普遍,但它们对电子结构的影响仍不清楚。我们展示了由静电电位差异驱动的带电结构单元的分布如何控制层状晶体中形成的电子能带能量。这个粗晶模型预测了在金属氧卤化物 Ba2Bi3Nb2O11Cl 中观察到的空间分离价和导带边缘,并解释了在 Sillén-Aurivillius 晶体系统中观察到的性质趋势。此外,该模型的一般性质允许扩展到其他模块化结构类型,如 Sillén 和 Ruddlesden-Popper 层状化合物所示,并且可以支持不同材料中电子特性的合理设计。
更新日期:2024-12-19
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