Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 42, Pages 22979-22986Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp02758b
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Funding
- National Natural Science Foundation of China [NSFC-11174014, NSFC-21273012]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- Doctoral Program of Higher Education of China [20130001110033]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]
- Center for Computational Materials Science, the Institute for Materials Research, Tohoku University (Japan) [HITACHSR11000]
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Due to its compatibility with the well-developed Si-based semiconductor industry, silicene has attracted considerable attention. Using density functional theory we show for the first time that the recently synthesized superhalogen MnCl3 can be used to tune the electronic and magnetic properties of silicene, from semi-metallic to semiconducting with a wide range of band gaps, as well as from nonmagnetic to ferromagnetic (or antiferromagnetic) by changing the coverage of the superhalogen molecules. The electronic properties can be further modulated when a superhalogen and a halogen are used synergistically. The present study indicates that because of the large electron affinity and rich structural diversity superhalogen molecules have advantages over the conventional halogen atoms in modulating the material properties of silicene.
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