Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide-Based Heterojunctions
Asikainen, Kati; Alatalo, Matti; Huttula, Marko; Sasikala Devi, Assa Aravindh (2023-11-16)
American chemical society
16.11.2023
Asikainen, K., Alatalo, M., Huttula, M., & Sasikala Devi, A. A. (2023). Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide-Based Heterojunctions. In ACS Omega (Vol. 8, Issue 47, pp. 45056–45064). American Chemical Society (ACS). https://doi.org/10.1021/acsomega.3c06786.
https://creativecommons.org/licenses/by/4.0/
© 2023 The Authors. Published by American Chemical Society. This article is licensed under CC-BY 4.0.
https://creativecommons.org/licenses/by/4.0/
© 2023 The Authors. Published by American Chemical Society. This article is licensed under CC-BY 4.0.
https://creativecommons.org/licenses/by/4.0/
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:oulu-202312083594
https://urn.fi/URN:NBN:fi:oulu-202312083594
Tiivistelmä
Abstract
Two-dimensional (2D) heterostructures reveal novel physicochem ical phenomena at different length scales that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals (vdW) heterostructures constructed by stacking 2D TiO2 and 2D MoSSe monolayers to form the TiO2−MoSSe heterojunction. The heterostructure formation is found to be exothermic, indicating stability. We find that by varying the atomic species at the interfaces, the electronic structure can be considerably altered due to the differences in charge transfer arising from the inherent electronegativity of the atoms. We demonstrate that the heterostructures possess a type II or type III band alignment, depending on the atomic termination of MoSSe at the interface. The observed charge transfer occurs from MoSSe to TiO2. Our results suggest that the Janus interface enables the tuning of electronic properties, providing an understanding of the possible applications of the TiO2−MoSSe heterostructure.
Two-dimensional (2D) heterostructures reveal novel physicochem ical phenomena at different length scales that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals (vdW) heterostructures constructed by stacking 2D TiO2 and 2D MoSSe monolayers to form the TiO2−MoSSe heterojunction. The heterostructure formation is found to be exothermic, indicating stability. We find that by varying the atomic species at the interfaces, the electronic structure can be considerably altered due to the differences in charge transfer arising from the inherent electronegativity of the atoms. We demonstrate that the heterostructures possess a type II or type III band alignment, depending on the atomic termination of MoSSe at the interface. The observed charge transfer occurs from MoSSe to TiO2. Our results suggest that the Janus interface enables the tuning of electronic properties, providing an understanding of the possible applications of the TiO2−MoSSe heterostructure.
Kokoelmat
- Avoin saatavuus [34540]
Ellei muuten mainita, aineiston lisenssi on https://creativecommons.org/licenses/by/4.0/