Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 48, Pages 32253-32261Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp06224a
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Funding
- National Natural Science Foundation of China (NSFC) [11504303]
- Higher Education Commission of Pakistan (HEC) [5727/NRPU/RD/HEC2016-17/]
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Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability. OH-Functionalized carbides and OH/SH-terminated nitrides manifest ultralow work functions, potential in field-effect transistors. Furthermore, we identified three novel semiconductors (Sc2CCl2, Sc2C(SH)(2), and Sc2NO2). Specifically, Sc2NO2 is a spin gapless semiconductor, promising for spintronics. Type-II heterojunctions are readily available between Sc-based semiconducting MXenes, facilitating charge separation for optoelectronics and solar energy conversion. Further photocatalytic analysis indicates that Sc2CCl2 is capable of oxidizing H2O into O-2.
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