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

ACS Nanoscience Au 2026 Open access

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Authors: Weiru Chen, John Charles Thomas, Yihuang Xiong, Zhuohang Yu, Zhou Da, Shalini Kumari, Zhongwei Dai, Joshua A. Robinson, Mauricio Terrones, Archana Raja, Sinéad M. Griffin, Alexander Weber-Bargioni
+1 more Geoffroy Hautier
DOI: 10.1021/acsnanoscienceau.5c00165
Cited by: 1
References: 43

Abstract

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.

Fields of Study & Subjects

2D Materials and Applications Molecular Junctions and Nanostructures MXene and MAX Phase Materials

Publication details

Journal / source
ACS Nanoscience Au
Publisher
American Chemical Society (ACS)
Volume
6
Issue
4
Pages
517–522
Publication date
20 May 2026
Language
EN