晶格错位对错位层化合物 (SnS)1+xNbS2 稳定性的影响

IF 2.4 4区材料科学 Q2 CRYSTALLOGRAPHY

Crystals Pub Date : 2024-08-26 DOI:10.3390/cryst14090756

Changming Fang

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引用次数: 0

摘要

错配层化合物 (SnS)1.17NbS2 原型由金属三原子 NbS2 层和具有 NaCl 型结构的绝缘 SnS 双层交替组成。在此，我们采用第一原理密度泛函理论方法研究了晶格错配对错配层化合物的稳定性和化学键的影响。计算结果表明，对于 (SnS)1+xNbS2 近似值，最稳定的近似值为 x = 0.167，接近实验观测值。电荷分析发现，SnS 与 NbS2 之间存在适度的电荷转移。SnS 部分的 Sn 或 S 空位会影响电子特性和层间相互作用。本文获得的信息有助于理解错配层化合物和非晶体的形成机理和稳定性，并进一步促进新型多层化合物和新兴范德华异质结构的设计。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Effect of Lattice Misfit on the Stability of the Misfit Layer Compound (SnS)1+xNbS2

The prototype misfit layer compound (SnS)1.17NbS2 consists alternatingly of a metallic triatomic NbS2 layer, in which Nb atoms are sandwiched by S atoms, and an insulating SnS double layer featuring a NaCl-type structure. Here we investigate the effect of lattice misfit on the stability and chemical bonding in the misfit layer compound using a first-principles density functional theory approach. The calculations show that for the (SnS)1+xNbS2 approximants, the most stable one has x = 0.167, close to the experimental observations. Charge analysis finds a moderate charge transfer from SnS to NbS2. Sn or S vacancies in the SnS part affect the electronic properties and interlayer interactions. The obtained information here helps in understanding the mechanism of formation and stability of misfit layer compounds and ferecrystals and further contributes to the design of novel multilayer compounds and emerging van der Waals heterostructures.

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来源期刊

Crystals CRYSTALLOGRAPHYMATERIALS SCIENCE, MULTIDIS-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

4.20

自引率

11.10%

发文量

1527

审稿时长

16.12 days

期刊介绍： Crystals (ISSN 2073-4352) is an open access journal that covers all aspects of crystalline material research. Crystals can act as a reference, and as a publication resource, to the community. It publishes reviews, regular research articles, and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on article length. Full experimental details must be provided to enable the results to be reproduced. Crystals provides a forum for the advancement of our understanding of the nucleation, growth, processing, and characterization of crystalline materials. Their mechanical, chemical, electronic, magnetic, and optical properties, and their diverse applications, are all considered to be of importance.