Strain-Induced Sulfur Vacancies in Monolayer MoS2

Rehab Albaridy, Dharmaraj Periyanagounder, Dipti Naphade, Chien Ju Lee, Mohamed Hedhili, Yi Wan, Wen Hao Chang, Thomas D. Anthopoulos, Vincent Tung, Areej Aljarb*, Udo Schwingenschlögl*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The tuning of two-dimensional (2D) materials offers significant potential to overcome nanoelectronic limitations. As strain engineering is a nondestructive approach, we examine in this study the influence of biaxial strain on the chalcogen vacancy formation energy in transition metal dichalcogenides, employing a combination of calculations and experiments, specifically density functional theory, spherical-corrected scanning transmission electron microscopy, X-ray photoelectron spectroscopy, Raman and photoluminescence spectroscopy, Kelvin probe force microscopy, and I-V characterization. We demonstrate that compressive/tensile biaxial strain decreases/increases the chalcogen vacancy formation energy, increasing/decreasing the probability of creating chalcogen vacancies during the growth. Thus, differently strained areas within a sample can have different chalcogen vacancy densities, opening up a way to customize the work function and a route for defect engineering.

Original languageEnglish (US)
Pages (from-to)2584-2593
Number of pages10
JournalACS Materials Letters
Issue number9
StateAccepted/In press - 2023

Bibliographical note

Funding Information:
We thank Dr. Paresh Rout for fruitful discussions and acknowledge financial support of King Abdullah University of Science and Technology (KAUST).

Publisher Copyright:
© 2023 American Chemical Society

ASJC Scopus subject areas

  • General Chemical Engineering
  • Biomedical Engineering
  • General Materials Science


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