Effects of natural and thermal oxidation on electronic and optical properties of monolayer WS2: a theoretical study

Hongyu Tang*, Weiqi Shi, Rongjun Zhang, Jiajie Fan, Guoqi Zhang

*Corresponding author for this work

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

Abstract

Tungsten disulfide (WS2) has recently attracted considerable attention owing to its excellent physical, chemical, electronic, and optical properties, leading to increased research into its applications in electronic and optoelectronic devices. However, the oxidation of 2D material affects significantly its optical and electronic properties during storage or processing. This study employs density functional theory (DFT) to analyze the effects of natural and thermal oxidation on the optical and electronic properties of WS2 monolayer. First, the climbing-image nudged elastic band (cNEB) method is applied to analyze transitional states and the potential barriers of WS2 oxidation. It reveals that primarily involves the bonding of oxygen atoms with sulfur atoms, whereas thermal oxidation introduces both oxygen substitutions and generates oxygen vacancies. Second, the electron band structures after natural and thermal oxidation are comparably analyzed, which reveals that natural and thermal oxidation both can narrow the bandgap. Lastly, we investigate the optical properties of WS2 monolayer under different oxidation conditions. The results demonstrate that natural oxidation results in weakened light absorption and a blue shift relative to the pristine WS2, whereas thermal oxidation enhances absorption and induces a red shift. These findings underscore the importance of carefully managing oxidation conditions to effectively modulate the optoelectronic properties of WS2.
Original languageEnglish
Title of host publicationProceedings of the 2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE)
PublisherIEEE
Number of pages5
ISBN (Electronic)979-8-3503-9363-7
ISBN (Print)979-8-3503-9364-4
DOIs
Publication statusPublished - 2024
Event2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE) - Catania, Italy
Duration: 7 Apr 202410 Apr 2024
Conference number: 25th

Publication series

Name2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2024

Conference

Conference2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE)
Abbreviated titleEuriSimE 2024
Country/TerritoryItaly
CityCatania
Period7/04/2410/04/24

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care
Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

Keywords

  • Band structures
  • Electric potential
  • Absorption
  • Photonic band gap
  • Discrete Fourier transforms
  • Atoms
  • Oxidation

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