三角-棱柱配位过渡金属二硫族化合物结构紊乱的模拟。

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2023-04-01 DOI:10.1107/S1600576723001589
Federica Ursi, Simone Virga, Candida Pipitone, Alessandra Sanson, Alessandro Longo, Francesco Giannici, Antonino Martorana
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引用次数: 0

摘要

三角-棱柱配位过渡金属二硫族化合物(TMDCs)是由(硫)-(过渡金属)-(硫)三层叠加形成的,三层内化学键为共价键,层间范德华力(vdW)有效。这些化合物被用作二维材料,应用于催化、电子、光电子、传感器、电池和热电等领域。本文讨论了多层TMDCs结构失序的建模问题。该结构模型考虑了层错、原子相关位移和平均晶粒尺寸/形状,并通过模拟x射线衍射图和拟合实验数据对经过锂化剥离和重新堆叠的二硫化钼粉末样品进行了评估。通过拟合,确定了晶体的平均尺寸约为50 Å,晶体接近球形,并确定了偏离有序结构中完全重叠原子排列的确定概率。层间距离的增加以及相关的层内和层间原子位移的增加是由于锂嵌入在三层之间的vdW间隙中(Li/Mo摩尔比约为0.06)。该模型适用于所有类型的三角-棱柱协调TMDCs,并具有适当的灵活性,可以考虑不同的制备路线。
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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Modelling the structural disorder in trigonal-prismatic coordinated transition metal dichalcogenides.

Trigonal-prismatic coordinated transition metal dichalcogenides (TMDCs) are formed from stacked (chalcogen)-(transition metal)-(chalcogen) triple layers, where the chemical bond is covalent within the triple layers and van der Waals (vdW) forces are effective between the layers. Bonding is at the origin of the great interest in these compounds, which are used as 2D materials in applications such as catalysis, electronics, photoelectronics, sensors, batteries and thermoelectricity. This paper addresses the issue of modelling the structural disorder in multilayer TMDCs. The structural model takes into account stacking faults, correlated displacement of atoms and average crystallite size/shape, and is assessed by simulation of the X-ray diffraction pattern and fitting to the experimental data relative to a powdered sample of MoS2 exfoliated and restacked via lithiation. From fitting, an average crystallite size of about 50 Å, nearly spherical crystallites and a definite probability of deviation from the fully eclipsed atomic arrangement present in the ordered structure are determined. The increased interlayer distance and correlated intralayer and interlayer atomic displacement are attributed to the presence of lithium intercalated in the vdW gap between triple layers (Li/Mo molar ratio of about 0.06). The model holds for the whole class of trigonal-prismatic coordinated TMDCs, and is suitably flexible to take into account different preparation routes.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
期刊最新文献
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures. Characterization of sub-micrometre-sized voids in fixed human brain tissue using scanning X-ray microdiffraction. Electronic angle focusing for neutron time-of-flight powder diffractometers. Link between b.c.c.-f.c.c. orientation relationship and austenite morphology in CF8M stainless steel. In situ counter-diffusion crystallization and long-term crystal preservation in microfluidic fixed targets for serial crystallography.
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