Theoretical exploration of the potential applications of Sc-based MXenes

Literature Information

Publication Date 2017-11-16
DOI 10.1039/C7CP06224A
Impact Factor 3.676
Authors

Xiang Kan, Bin Amin, Yong Zhao


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Abstract

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 O2.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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