Title
Effects of natural and thermal oxidation on electronic and optical properties of monolayer WS2: a theoretical study
Author
Tang, Hongyu (Fudan University)
Shi, Weiqi (Fudan University)
Zhang, Rongjun (Fudan University)
Fan, J. (TU Delft Electronic Components, Technology and Materials; Fudan University) 
Zhang, Kouchi (TU Delft Electronic Components, Technology and Materials)
Date
2024
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.
Subject
Band structures
Electric potential
Absorption
Photonic band gap
Discrete Fourier transforms
Atoms
Oxidation
To reference this document use:
http://resolver.tudelft.nl/uuid:8c5b4c6d-e7c4-417e-8a5c-8982050a54b9
DOI
https://doi.org/10.1109/EuroSimE60745.2024.10491557
Publisher
IEEE
Embargo date
2024-10-09
ISBN
979-8-3503-9364-4
Source
Proceedings of the 2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE)
Event
2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), 2024-04-07 → 2024-04-10, Catania, Italy
Series
2024 25th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2024
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.
Part of collection
Institutional Repository
Document type
conference paper
Rights
© 2024 Hongyu Tang, Weiqi Shi, Rongjun Zhang, J. Fan, Kouchi Zhang