Computational mining of Janus Sc2C-based MXenes for spintronic, photocatalytic, and solar cell applications

Two-dimensional (2D) Janus structures such as MoSSe and Janus graphene have grabbed global attention for their novel properties and interesting behaviors. In this study, via first-principles calculations, we have systematically explored the structural, electronic, and magnetic properties of Janus-fu...

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Published inJournal of materials chemistry. A, Materials for energy and sustainability Vol. 9; no. 17; pp. 10882 - 10892
Main Authors Zhang, Yinggan, Sa, Baisheng, Miao, Naihua, Zhou, Jian, Sun, Zhimei
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 07.05.2021
Subjects
Computer applications
Donor materials
Energy conversion efficiency
Energy gap
Feasibility studies
First principles
Graphene
Heterostructures
Infrared radiation
Magnetic properties
Metals
MXenes
Photocatalysis
Photocatalysts
Photovoltaic cells
Solar cells
Solar power
Water splitting
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Summary:Two-dimensional (2D) Janus structures such as MoSSe and Janus graphene have grabbed global attention for their novel properties and interesting behaviors. In this study, via first-principles calculations, we have systematically explored the structural, electronic, and magnetic properties of Janus-functionalized Sc2CTT′ (T, T′ = H, O, OH, F, Cl). Interestingly, four Sc2COT′ were found to be ferrimagnetic half-metals with high predicted Curie temperatures, indicating their feasibility in spintronic applications. On the other hand, Sc2COHCl, Sc2CHCl, and Sc2CFCl are suitable photocatalysts for photocatalytic water splitting. In particular, Sc2COHCl with a bandgap of 0.99 eV is highlighted as an infrared light-driven photocatalyst. Sc2COHH, possessing an ideal direct band gap of 1.08 eV and noticeable optical absorption in the visible light region, is very promising as the donor material for solar cells. It is highlighted that the designed type II Sc2COHH/InS heterostructure solar cell could present a high power conversion efficiency of up to 21.04% by inducing effective photo-excited electron–hole separation, which is favorable for photodetection harvesting. We believe that our study will provide a feasible strategy for the design and application of MXenes.
ISSN:2050-7488
2050-7496
DOI:10.1039/d1ta00614b