期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 27, 页码 18348-18354出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp02470g
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资金
- University of Macau
- Science and Technology Development Fund from Macau SAR [FDCT-132/2014/A3]
- Multi-Year Research Grants from Research & Development Office at University of Macau [MYRG2018-00003-IAPME, MYRG2017-00027-FST]
- NSF of China [11474145, 11334003]
- Shenzhen Fundamental Research Foundation [JCYJ20170817105007999]
- special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) [U1501501]
- JSPS KAKENHI Grant [17H03384]
- HPCI System Research project [hp170190]
- ONRG [N62909-16-1-2036]
- Grants-in-Aid for Scientific Research [17H03384] Funding Source: KAKEN
Two dimensional (2D) materials with hexagonal building blocks have received tremendous interest in recent years and show promise as nanoscale devices for versatile applications. Herein, we propose a new family of 2D pentagonal CrX (X = S, Se or Te) monolayers (penta-CrX) for applications in electronics, spintronics and photocatalysis. We find that the 2D penta-CrX monolayers are thermally, structurally and mechanically stable. The penta-CrX monolayers are antiferromagnetic and semiconducting. We show that the magnetism is attributed to the super-exchange induced by the ionic interactions between the Cr and X atoms and can be enhanced upon applying tension. We further show that the penta-CrS and penta-CrSe monolayers show good redox potentials versus a normal hydrogen electrode, and their band gaps are comparable to the energy of a photon in the visible light region, indicating their capability of maximal utilization of solar energy for water splitting. With intrinsic semiconducting and controllable magnetic properties, the proposed penta-CrX monolayers may hold promise as flexible spintronics and photocatalysts.
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