Evidence for Thermodynamically Stable “On-Top” Sulfur Divacancy in Monolayer WS2

IF 7.5 Q2 NANOSCIENCE & NANOTECHNOLOGY

ACS Nanoscience Au Pub Date : 2026-08-19 Epub Date: 2026-05-20 DOI:10.1021/acsnanoscienceau.5c00165

Weiru Chen, John C. Thomas, Yihuang Xiong, Zhuohang Yu, Da Zhou, Shalini Kumari, Zhongwei Dai, Joshua A. Robinson, Mauricio Terrones, Archana Raja, Sinéad M. Griffin, Alexander Weber-Bargioni, Geoffroy Hautier

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引用次数: 0

Abstract

Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS₂, play a crucial role in various applications ranging from optoelectronics and catalysis to quantum information science (QIS), making their identification and control essential. This study focuses on the WS₂ single vacancy and vacancy pairs. Using first-principles computations, we investigate their thermodynamic stabilities and electronic structures. We identify an ”on-top” divacancy configuration where two vacancies sit on top of each other to be the only energetically stable complex with a binding energy of 160 meV. We compute a small difference in electronic structure with a shift of the unoccupied state by 140 meV for the divacancy complex and make note of a similar shift observed experimentally.

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单层WS2中热力学稳定的“顶部”硫间隙的证据

单层过渡金属二硫族化合物（TMDs）中的硫原空位，如WS2，在从光电子学、催化到量子信息科学（QIS）的各种应用中起着至关重要的作用，因此它们的识别和控制至关重要。本文主要研究WS2的单空位和空位对。利用第一性原理计算，我们研究了它们的热力学稳定性和电子结构。我们确定了一个“顶部”的距离配置，其中两个空位彼此重叠，是唯一能量稳定的配合物，结合能为160兆电子伏特。我们计算了电子结构上的一个小差异，即距离复合物的未占据态移动了140 meV，并注意到实验中观察到的类似移动。

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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来源期刊

ACS Nanoscience Au 材料科学、纳米科学-

CiteScore

4.20

自引率

0.00%

发文量

期刊介绍： ACS Nanoscience Au is an open access journal that publishes original fundamental and applied research on nanoscience and nanotechnology research at the interfaces of chemistry biology medicine materials science physics and engineering.The journal publishes short letters comprehensive articles reviews and perspectives on all aspects of nanoscience and nanotechnology:synthesis assembly characterization theory modeling and simulation of nanostructures nanomaterials and nanoscale devicesdesign fabrication and applications of organic inorganic polymer hybrid and biological nanostructuresexperimental and theoretical studies of nanoscale chemical physical and biological phenomenamethods and tools for nanoscience and nanotechnologyself- and directed-assemblyzero- one- and two-dimensional materialsnanostructures and nano-engineered devices with advanced performancenanobiotechnologynanomedicine and nanotoxicologyACS Nanoscience Au also publishes original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials engineering physics bioscience and chemistry into important applications of nanomaterials.